ORCID Profile
0000-0002-1185-7320
Current Organisation
UNSW Sydney
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Other Physical Sciences | Solid State Chemistry | Instruments And Techniques | Characterisation Of Macromolecules
Clinical health not specific to particular organs, diseases and conditions | Other | Scientific instrumentation |
Publisher: Elsevier BV
Date: 05-2009
DOI: 10.1016/J.CHEMPHYSLIP.2009.02.005
Abstract: The activities of cytochrome P450-derived epoxide metabolites of omega-6 polyunsaturated fatty acids (PUFAs) in cellular homeostasis have generated considerable topical interest, but there is less information on the effects of omega-3 PUFA epoxides. Mass spectroscopic data on the epoxides of the omega-3 PUFA eicosapentaenoic acid (EPA) have been reported but the absence of corresponding NMR data currently hinders their biological assessment. In the present study five monoepoxy derivatives of EPA methyl ester were synthesized by treating EPA methyl ester with m-chloroperbenzoic acid. The in idual regioisomers were purified by normal-phase chromatography and characterized by LC-MS/MS and a combination of NMR approaches including (1)H-, (13)C-, (1)H-(1)H-COSY, (1)H-(13)C-HSQC, and (1)H-(13)C-HMBC. The chromatographic properties for these monoepoxides were studied in normal-phase and reversephase-HPLC systems and the MS/MS fragmentation patterns using electrospray ionization were established. This paper also focuses on the NMR characterization of epoxide, olefinic and methylenic moieties and the complete assignments of the isomers.
Publisher: Wiley
Date: 2005
DOI: 10.1002/LSM.20145
Abstract: Laser tissue repair usually relies on hemoderivate protein solders, based on serum albumin. These solders have intrinsic limitations that impair their widespread use, such as limited tensile strength of repaired tissue, poor solder solubility, and brittleness prior to laser denaturation. Furthermore, the required activation temperature of albumin solders (between 65 and 70 degrees C) can induce significant thermal damage to tissue. In this study, we report on the design of a new polysaccharide adhesive for tissue repair that overcomes some of the shortcomings of traditional solders. Flexible and insoluble strips of chitosan adhesive (elastic modulus approximately 6.8 Mpa, surface area approximately 34 mm2, thickness approximately 20 microm) were bonded onto rectangular sections of sheep intestine using a diode laser (continuous mode, 120 +/- 10 mW, lambda = 808 nm) through a multimode optical fiber with an irradiance of approximately 15 W/cm2. The adhesive was based on chitosan and also included indocyanin green dye (IG). The temperature between tissue and adhesive was measured using a small thermocouple (diameter approximately 0.25 mm) during laser irradiation. The repaired tissue was tested for tensile strength by a calibrated tensiometer. Murine fibroblasts were cultured in extracted media from chitosan adhesive to assess cytotoxicity via cell growth inhibition in a 48 hours period. Chitosan adhesive successfully repaired intestine tissue, achieving a tensile strength of 14.7 +/- 4.7 kPa (mean +/- SD, n = 30) at a temperature of 60-65 degrees C. Media extracted from chitosan adhesive showed negligible toxicity to fibroblast cells under the culture conditions examined here. A novel chitosan-based adhesive has been developed, which is insoluble, flexible, and adheres firmly to tissue upon infrared laser activation.
Publisher: Royal Society of Chemistry (RSC)
Date: 2013
DOI: 10.1039/C2TB00251E
Publisher: Royal Society of Chemistry (RSC)
Date: 2018
DOI: 10.1039/C8RA04385J
Abstract: We report the synthesis, characterisation and electrochemistry of Co( iii ) salen metal complexes and their porous organic polymers for CO 2 electroreduction.
Publisher: Elsevier BV
Date: 2017
Publisher: Canadian Science Publishing
Date: 02-2005
DOI: 10.1139/V04-177
Abstract: The crystallization of cadmium bis(1,3-thiazolidine-2-thionate), Cd(C 3 H 4 NS 2 ) 2 (1), is reported. Freshly prepared 1 reacts with Ph 4 P + X in a 1:2 ratio to give (Ph 4 P) 2 [Cd 2 (C 3 H 4 NS 2 ) 2 X 4 ] (X = I (4) or Br (5)). Crystallization of 1 from pyridine produces a solvate 7, which loses pyridine readily. X-ray analyses show that 1 has a polymeric sheet structure in which the C 3 H 4 NS 2 ligands act as bidentate bridges through N and the exocyclic S and the Cd has a CdN 2 S 2 kernel 5 is isomorphous with 4, which contains a dimeric anion again with bridging through the N and exocyclic S of the heterocyclic ligands and 7 is Cd(C 3 H 4 NS 2 ) 2 (C 5 H 5 N) 3 ·C 5 H 5 N, containing trigonal bipyramidal Cd(C 3 H 4 NS 2 ) 2 (C 5 H 5 N) 3 molecules, in which the C 3 H 4 NS 2 ligands, both of which are monodentate and in equatorial positions, occur as a unique combination of S- and N-bound. Cadmium-113 NMR data for 1 in pyridine solution and solid-state CP-MAS 113 Cd data for 1, 7, bis(pyridinium-4-thiolate)cadmium, and tetrakis(pyridinium-2-thiolate)cadmium nitrate are reported and discussed. The compound 1 has chemical and NMR spectroscopic properties that make it a useful standard for solid-state CP-MAS 113 Cd NMR spectroscopy. Key words: cadmium, 1,3-thiazolidine-2-thionate, X-ray analysis, solid-state 113 Cd NMR, 113 Cd NMR standard compound.
Publisher: American Chemical Society (ACS)
Date: 12-06-1998
DOI: 10.1021/ES970930R
Publisher: Elsevier BV
Date: 06-2018
Publisher: Elsevier BV
Date: 04-2020
DOI: 10.1016/J.SCITOTENV.2019.136431
Abstract: Biochar-based compound fertilizers (BCF) and amendments have proven to enhance crop yields and modify soil properties (pH, nutrients, organic matter, structure etc.) and are now in commercial production in China. While there is a good understanding of the changes in soil properties following biochar addition, the interactions within the rhizosphere remain largely unstudied, with benefits to yield observed beyond the changes in soil properties alone. We investigated the rhizosphere interactions following the addition of an activated wheat straw BCF at an application rates of 0.25% (g·g
Publisher: Informa UK Limited
Date: 28-05-2014
Publisher: Springer Science and Business Media LLC
Date: 31-05-2019
Publisher: SAGE Publications
Date: 12-2018
Abstract: WITH THE INCREASE IN prevalence of food allergy (FA) in young children, early childhood education and care (ECEC) providers are likely to have more enrolments of children who are at risk of anaphylaxis. This study examines the status of FA management in ECEC, and assesses the services’ current readiness to prevent and manage FA. A cross-sectional study comprising an online survey with multiple-choice and open-ended questions was conducted with 53 long day care services in Western Australia. Among the respondents, 83 per cent of services had at least one child enrolled with FA, 96 per cent had an FA policy, and 91 per cent required staff to undertake anaphylaxis training. A high level of self-reported confidence and skills were demonstrated however, gaps were identified in risk-minimisation knowledge, use of adrenaline (epinephrine) autoinjectors and available resources. Extensive promotion of available resources will help improve compliance with anaphylaxis guidelines.
Publisher: Walter de Gruyter GmbH
Date: 1999
Publisher: American Chemical Society (ACS)
Date: 13-11-2019
Publisher: Springer Science and Business Media LLC
Date: 24-04-2012
DOI: 10.1007/S00216-012-6017-4
Abstract: 6-Monoacetylmorphine (6-MAM), being a unique metabolite of heroin, is routinely tested in urine s les to monitor heroin use. However, detection of 6-MAM-related opiates such as morphine is known to be affected by in vitro urine adulteration using oxidizing adulterants such as potassium nitrite. This study aimed to investigate the fate of 6-MAM after exposure to nitrite and to identify any formed oxidation products that may potentially be used for monitoring heroin abuse despite nitrite adulteration. Potassium nitrite (0.05 M and 0.6 M) was reacted with 6-MAM (5-10,000 ng/mL) in both water and blank urine with pH adjusted to range from 3 to 8. Following reaction at room temperature for varying periods, the reaction mixtures were monitored by both the CEDIA® Heroin Metabolite (6-AM) immunoassay and liquid chromatography-mass spectrometry (LC-MS) methods. Structural elucidation of the isolated oxidation products was based on mass spectrometry and nuclear magnetic resonance spectroscopic evidence. Nitrite, under acidic environment (pH<7), was shown to be effective in masking the detection of 6-MAM by both the CEDIA® immunoassay and the LC-MS methods. 2-Nitro-6-monoacetylmorphine (2-nitro-MAM) was identified as the sole oxidation product, which remained detectable in urine for at least 11 days under the experimental conditions investigated. 2-Nitro-MAM was detectable in a urine s le of a heroin user after nitrite exposure. 2-Nitro-MAM has shown potential to serve as a marker for monitoring heroin abuse when urine is adulterated with nitrite. Certification of 2-nitro-MAM reference standard for further development of its quantitative testing methods is thus warranted.
Publisher: Walter de Gruyter GmbH
Date: 07-02-2011
Abstract: The mechanism of our previously reported DDQ-mediated oxidative C–C bond-forming reaction is investigated. We are able to trap and characterize an iminium ion intermediate with X-ray crystallography, elemental analysis, and solid-state NMR spectroscopy to our knowledge this is the first time this putative intermediate ion has been directly observed in such cross-dehydrogenative couplings (CDCs). The intermediate can be reacted with a range of nucleo-philes, including a malonate that is not amenable to a one-pot reaction protocol.
Publisher: Walter de Gruyter GmbH
Date: 1999
Publisher: Georg Thieme Verlag KG
Date: 1979
DOI: 10.1055/S-1979-28687
Publisher: American Chemical Society (ACS)
Date: 09-1984
DOI: 10.1021/JO00192A002
Publisher: MDPI AG
Date: 10-2023
Publisher: Royal Society of Chemistry (RSC)
Date: 2020
DOI: 10.1039/D0NR04540C
Abstract: Recent developments of nanoparticles and nanoparticulate systems in antimicrobial photodynamic therapy, focusing on drug-resistant microbes, cellular interactions, and safety considerations.
Publisher: Royal Society of Chemistry (RSC)
Date: 2016
DOI: 10.1039/C5RA26136H
Abstract: The incorporation of nitrogen into hydrothermal carbon with (NH 4 ) 2 SO 4 is shown to have a significant influence on the chemical composition and surface characteristics of hydrothermal carbon.
Publisher: Royal Society of Chemistry (RSC)
Date: 2016
DOI: 10.1039/C5CE02206A
Abstract: The s -triazine herbicides simazine and atrazine assemble as hydrogen-bonded tapes in the solid state, and in a range of other s -triazines in the CSD.
Publisher: Royal Society of Chemistry (RSC)
Date: 2019
DOI: 10.1039/C9CC01045A
Abstract: DNP solid state NMR spectroscopy allows non-targeted analysis of wild spider silk in unprecedented detail at natural abundance, revealing hitherto unreported features across several species.
Publisher: Elsevier BV
Date: 2020
DOI: 10.1016/J.ULTSONCH.2019.104796
Abstract: Ultrasound has been investigated as a new technique for brewing coffee. A two-level factorial experimental design was conducted to identify the effects of ultra-sonication on the extraction of coffee components during ultrasonically-assisted coffee brewing. Different brews were produced by aqueous extraction from roasted ground coffee beans with sonication, and without it as a control, by varying coffee concentration (5% and 10% w/w), temperature (25 and 50 °C) and sonication time (1 and 5 min). These brews were tested for antioxidant capacity (using the ABTS assay), caffeine and triglycerides (using quantitative NMR spectroscopy) and specific aroma/flavour volatiles (using headspace SPME-GC-MS). Additional observations of colour, foaming, body and flavour were also reported. Ultrasound was found to significantly increase the extraction of caffeine, triglycerides and several of the key volatile compounds from coffee, although it did appear to decrease the concentration of antioxidants over the controls, especially with longer time and higher temperature. Furthermore, all the sonicated s les exhibited a lighter caramel colour and lower foam formation which were attributed to their higher triglyceride content. The increased concentration of triglycerides and volatiles were by far the most outstanding responses.
Publisher: Springer Science and Business Media LLC
Date: 2003
Publisher: Royal Society of Chemistry (RSC)
Date: 2019
DOI: 10.1039/C7NP00064B
Abstract: With contributions from the global natural product (NP) research community, and continuing the Raw Data Initiative, this review collects a comprehensive demonstration of the immense scientific value of disseminating raw nuclear magnetic resonance (NMR) data, independently of, and in parallel with, classical publishing outlets.
Publisher: Springer Science and Business Media LLC
Date: 08-02-2019
DOI: 10.1038/S41467-019-08401-Z
Abstract: Fire-derived organic matter, often referred to as pyrogenic organic matter (PyOM), is present in the Earth’s soil, sediment, atmosphere, and water. We investigated interactions of PyOM with ammonia (NH 3 ) gas, which makes up much of the Earth’s reactive nitrogen (N) pool. Here we show that PyOM’s NH 3 retention capacity under ambient conditions can exceed 180 mg N g −1 PyOM–carbon, resulting in a material with a higher N content than any unprocessed plant material and most animal manures. As PyOM is weathered, NH 3 retention increases sixfold, with more than half of the N retained through chemisorption rather than physisorption. Near-edge X-ray absorption fine structure and nuclear magnetic resonance spectroscopy reveal that a variety of covalent bonds form between NH 3 -N and PyOM, more than 10% of which contained heterocyclic structures. We estimate that through these mechanisms soil PyOM stocks could retain more than 600-fold annual NH 3 emissions from agriculture, exerting an important control on global N cycling.
Publisher: Elsevier BV
Date: 02-2019
Publisher: Elsevier BV
Date: 05-2013
Publisher: American Chemical Society (ACS)
Date: 17-11-2020
Publisher: CSIRO Publishing
Date: 2019
DOI: 10.1071/CH19069
Abstract: Porous organic polymers (POPs) represent interesting candidate materials for carbon dioxide (CO2) adsorption applications owing to the permanently porous nature of the structures and the ability to vary metalloligand centres that can be incorporated as a potential means of property tuning. This work reports the synthesis and characterisation of four transition metal complexes (using M=Mn, Ni, Fe, and Pd) of the bis-bromo salen ligand, and the incorporation of these complexes into POPs with tris-(p-ethynyl)-triphenylamine to yield metallated polymers (POPMn, POPNi, POPFe, and POPPd). The POPs were shown to possess Brunauer–Emmett–Teller (BET) surface areas of up to 650m2g−1. Overall, this work provides further insight into the potential of permanently porous polymeric materials in post-combustion capture applications.
Publisher: Wiley
Date: 08-1994
Publisher: Royal Society of Chemistry (RSC)
Date: 2004
DOI: 10.1039/B413145B
Publisher: International Union of Crystallography (IUCr)
Date: 15-03-1999
Publisher: American Chemical Society (ACS)
Date: 07-02-2018
DOI: 10.1021/ACS.INORGCHEM.7B03009
Abstract: PbS submicron crystals were formed by thermolysis of two different lead dithiocarbamate complexes. These precursors were readily synthesized and fully characterized, and in situ synchrotron powder diffraction experiments were performed to characterize their decomposition. The structure and purity of resultant PbS was examined using scanning electron and transmission electron microscopies, powder X-ray diffraction, and infrared spectroscopy. Submicron crystalline PbS was used to create a new PbS thermistor with excellent sensitivity and an ultrarapid thermal response time.
Publisher: Royal Society of Chemistry (RSC)
Date: 2015
DOI: 10.1039/C5CP03628C
Abstract: A suite of solid-state NMR experiments is used to study a supramolecular complex consisting of a [5]polynorbornane bisurea host and terephthalate dianion guest, revealing information on the dynamics of both the host and guest species.
Publisher: American Chemical Society (ACS)
Date: 04-1980
DOI: 10.1021/JO01297A054
Publisher: Elsevier BV
Date: 09-2011
Publisher: Royal Society of Chemistry (RSC)
Date: 2015
DOI: 10.1039/C5RA08824K
Abstract: An efficient and specifically formulated superior hybrid of poly(methyl methacrylate) and bioactive glass as a bone fixation biomaterial.
Publisher: Wiley
Date: 1995
Publisher: Elsevier BV
Date: 1982
Publisher: Wiley
Date: 04-2009
DOI: 10.1002/MRC.2401
Publisher: Elsevier
Date: 2011
Publisher: Wiley
Date: 27-01-2005
Publisher: CSIRO Publishing
Date: 1997
DOI: 10.1071/MF95142
Abstract: 27Al NMR spectroscopy showed that humic substances from sw water can complex aluminium(III) ion. At the relatively low concentration of 0.002 M humic substances, the 27 Al NMR spectrum shows only one peak, with a chemical shift at 6.5 ppm. As the concentrations of the humic substances increased, the 27 Al NMR spectra showed three peaks with chemical shifts at 6.5, 12.4, and 16.5 ppm, respectively, indicating that there are at least three complexing species formed in the solutions of humic substance at the different concentrations. Humic substances from surface soil, peat and brown coal also formed complexes with aluminium(III). Investigation of the reaction of organic acids with aluminium(III) ion indicated that the chemical shifts of aluminium complexes observed in solutions of sw humic substances are similar to those in oxalic acid solutions, suggesting that the three peaks represent aluminium complexes formed in the humic substances with one, two and three oxalic acid-like groups. Significant complexation of aluminium occurs at low pH, suggesting that humic substances play an important role in the transport of this metal in acidic environments.
Publisher: Public Library of Science (PLoS)
Date: 25-08-2015
Publisher: American Chemical Society (ACS)
Date: 28-12-2022
Publisher: International Union of Crystallography (IUCr)
Date: 25-09-2010
Publisher: International Union of Crystallography (IUCr)
Date: 08-2000
DOI: 10.1107/S0108270100008106
Abstract: catena-Poly[dicyclohexylammonium [tributyltin-mu-(4-oxo-4H-pyran-2,6-dicarboxylato-O(2):O( 6))]], (C(12)H(24)N)[Sn(C(7)H(2)O(6))(C(4)H(9))(3)], consists of 4-oxo-4H-pyran-2,6-dicarboxylato groups that axially link adjacent tributyltin units into a linear polyanionic chain. The ammonium counter-ions surround the chain, and each cation forms a pair of hydrogen bonds to the double-bond carbonyl O atoms of the same dianionic group. The chain propagates in a zigzag manner along the c axis of the monoclinic cell. In catena-poly[methyl(phenyl)ammonium [tributyltin-mu-(pyridine-2,6-dicarboxylato-O(2):O(6))]], (C(7)H(10)N)[Sn(C(7)H(3)NO(4))(C(4)H(9))(3)], the pyridine-2, 6-dicarboxylato groups also link the tributyltin groups into a chain, but the hydrogen-bonded chain propagates linearly on the ac face of the monoclinic cell.
Publisher: International Union of Crystallography (IUCr)
Date: 15-03-1999
Publisher: Royal Society of Chemistry (RSC)
Date: 2019
DOI: 10.1039/C8NR08195F
Abstract: Self-assembled monolayers of iodo-perfluoro alkanes are shown to form on silica surfaces, guided by halogen bonding.
Publisher: American Chemical Society (ACS)
Date: 02-01-2019
Publisher: American Chemical Society (ACS)
Date: 06-02-2004
DOI: 10.1021/BM0344708
Abstract: A new natural-synthetic hybrid biomaterial has been isolated from the growth of Pseudomonas oleovorans in the presence of diethylene glycol (DEG). DEG was consumed by P. oleovorans with 20 mM sodium octanoate in modified E* medium, but its presence in the fermentation medium retarded cell growth and viability, influencing production and composition of polyhydroxyalkanoates with medium chain length substituents (mclPHAs) and consequently attenuating PHA yield. DEG affected the composition of the mclPHA with an increase in the C8 component: polyhydroxyoctanoate (PHO). Gas chromatography-mass spectrometry (GC-MS) was used to quantitatively monitor DEG in the system and reveal its cellular adsorption and penetration. Intracellularly, the DEG significantly reduced the molar mass of the mclPHA PHO with a bimodal distribution of high and low molecular weight fractions was observed. 1H NMR, 2-D COSY, and heteronuclear single quantum coherence spectra confirmed that the high molecular weight fraction consisted of PHO chains terminated by DEG. Thus, the synthesis of this natural-synthetic hybrid copolymer, PHO-DEG, opens the way for microbial synthesis of a wide variety of PHA-DEG copolymers with a range of bioactive properties.
Publisher: Springer Science and Business Media LLC
Date: 2010
Publisher: CSIRO Publishing
Date: 2017
DOI: 10.1071/CH17335
Abstract: A series of electroactive triarylamine porous organic polymers (POPs) with furan, thiophene, and selenophene (POP-O, POP-S, and POP-Se) linkers have been synthesised and their electronic and spectroscopic properties investigated as a function of redox state. Solid state NMR provided insight into the structural features of the POPs, while in situ solid state Vis-NIR and electron paramagnetic resonance spectroelectrochemistry showed that the distinct redox states in POP-S could be reversibly accessed. The development of redox-active porous organic polymers with heterocyclic linkers affords their potential application as stimuli responsive materials in gas storage, catalysis, and as electrochromic materials.
Publisher: Elsevier BV
Date: 06-2017
DOI: 10.1016/J.CARBPOL.2017.02.081
Abstract: Phenoxodiol is an isoflavone analogue that possesses potent anticancer properties. However, the poor water solubility of phenoxodiol limits its overall efficacy as an anticancer agent. To overcome this, β-cyclodextrin was used to encapsulate phenoxodiol. The phenoxodiol-β-cyclodextrin complex was prepared via a modified co-evaporation method and characterized by
Publisher: Royal Society of Chemistry (RSC)
Date: 2016
DOI: 10.1039/C6CE01475E
Abstract: Intramolecular C–H⋯S interactions create restricted rotation of groups within di(isopropyl)dithiocarbate complexes.
Publisher: Elsevier BV
Date: 08-2018
Publisher: Springer Science and Business Media LLC
Date: 2004
Publisher: Wiley
Date: 08-05-2018
Publisher: Wiley
Date: 11-03-2020
DOI: 10.1002/MRC.5009
Publisher: Elsevier BV
Date: 2013
DOI: 10.1016/J.FOODCHEM.2012.07.104
Abstract: The formation of supramolecular inclusion complexes between rutin and four cyclodextrins, namely β-cyclodextrin (β-CD), (2-hydroxypropyl)-α-cyclodextrin (HP-α-CD), (2-hydroxypropyl)-β-cyclodextrin (HP-β-CD) and (2-hydroxypropyl)-γ-cyclodextrin (HP-γ-CD), and the effects of the complexation on the stability and antioxidant activity of rutin were investigated. Results from phase-solubility studies showed that rutin formed 1:1 stoichiometric inclusion complexes with HP-α-CD, β-CD, HP-β-CD and HP-γ-CD the complexes formed with HP-γ-CD and HP-β-CD had the greatest stability constants, followed by β-CD and HP-α-CD. Thermodynamic studies demonstrate that the inclusion of rutin into HP-β-CD was an exothermic process which occurred spontaneously. Two-dimensional rotating-frame nuclear Overhauser effect spectroscopy (2D ROESY) (1)H NMR analyses show that the A ring of rutin was the part of the molecule that most likely inserted into the cavity of HP-β-CD, thus forming a supramolecular inclusion complex. Formation of such an inclusion complex conferred moderate degrees of protection to rutin from degradation by heat and UV radiation during storage, and significantly enhanced its antioxidant capacity as determined by three different procedures.
Publisher: Elsevier BV
Date: 11-1998
Publisher: Royal Society of Chemistry (RSC)
Date: 2019
DOI: 10.1039/C9TA04620H
Abstract: We demonstrate that self-assembled monolayers of reproducible thickness can be formed on silicon nitride, driven by halogen bonding using iodo-perfluorinated molecules.
Publisher: Elsevier BV
Date: 07-1990
Publisher: Elsevier BV
Date: 04-2019
Publisher: American Chemical Society (ACS)
Date: 18-07-2003
DOI: 10.1021/AC034339Q
Abstract: 17O Nuclear magnetic resonance (NMR) spectroscopy allows exclusive detection and direct quantification of oxygenates in gasoline unaffected by its hydrocarbon content, using the internal standard quantitative NMR (QNMR) method. Chemical shifts of 24 oxygen-containing compounds as potential additives and contaminants have been measured in gasoline and corrected values of deltaO 18.1 and 3.9 determined for neat methyl tert-butyl ether (MTBE) and neat di-n-butyl ether, respectively. Quantification of ethanol in gasoline can be readily achieved by 17O QNMR with dimethyl sulfone as an internal standard reference material, at the levels currently used in retail gasolines (1-20%). In addition, the simultaneous detection and quantification of the oxygenates methanol, ethanol, 2-propanol, tert-butyl alcohol, and MTBE in gasoline has been established to further demonstrate the specificity of the method. 17O NMR has distinct advantages over 1H and 13C QNMR methods, and although it cannot reliably differentiate 1-propanol, 1-butanol, 1-pentanol, and isopentyl alcohol, 17O NMR does allow the rapid and unambiguous identification of unexpected oxygenates such as acetates and ketones found as contaminants in some retail gasoline.
Publisher: Elsevier BV
Date: 1994
Publisher: Springer Science and Business Media LLC
Date: 06-2016
DOI: 10.1038/AM.2016.73
Publisher: Wiley
Date: 02-2005
DOI: 10.1111/J.1471-4159.2004.02975.X
Abstract: Neuromelanin is a dark brown pigment present at high concentrations in dopaminergic neurones of the human substantia nigra (SN). Early electron microscopic examinations of neuromelanin fine structure revealed a significant neutral lipid component however, the identity of this lipid has remained unknown. Here we show that the lipid component of neuromelanin pigment derived from human SN is the polyisoprenoid dolichol. Established methods were used to isolate the pigment from the SN of 32 brains and the lipid fraction was recovered in high purity and yield. Using reversed-phase HPLC, atmospheric pressure chemical ionization mass spectrometry, and 1H- and 13C-NMR techniques, we showed that the neuromelanin dolichol contained 17-23 isoprenoid units. Dolichol accounted for 14% of the mass of neuromelanin pigment low levels of other hydrophobic compounds were detected (e.g. ubiquinone-10, alpha-tocopherol and cholesterol together accounted for < 0.5% of the neuromelanin lipid mass). This is the first time that dolichol has been identified in such a physiological setting and significantly advances our understanding of neuromelanin pigment structure and biosynthetic pathways. Furthermore, these studies identify a potential novel role for the isoprenoid pathway in the regulation of neuromelanin function and neurodegeneration within the SN.
Publisher: Wiley
Date: 07-10-2014
DOI: 10.1002/MRC.4161
Abstract: In order to understand reaction outcomes in ionic liquids, it is crucial to be able to follow the progress of these reactions. This review highlights the advantages of NMR spectroscopy over other analytical techniques in following reaction progress in ionic liquids, particularly addressing the practical aspects of the methodology and highlighting the range of processes that can be readily followed. Copyright © 2014 John Wiley & Sons, Ltd.
Publisher: American Chemical Society (ACS)
Date: 03-05-2002
DOI: 10.1021/JF0114379
Abstract: Comparison of quantitative NMR spectroscopy (QNMR) with chromatographic methods such as gas chromatography (GC) or high-pressure liquid chromatography (HPLC) for the determination of the purity of and impurities in technical grade agrochemicals, 2,4-dichlorophenoxyacetic acid (2,4-D), 1, and Dalapon sodium (sodium 2,2-dichloropropionate), 10, has revealed that QNMR is more precise and accurate than the chromatographic methods. Quantitative impurity profiling of technical grade 1 is rapid and accurate using 600 MHz (1)H NMR. Extra dispersion at the relatively high frequency allowed full assignment of the NMR spectrum of 1 and its related organic impurities in technical s les. The percentage purity of 1 was measured by the difference QNMR method, which involves summing the amounts of impurities and subtracting from 100%. Results are superior in consistency to those obtained by chromatographic methods. The percentage purity of Dalapon sodium, 10, in technical grade batches is readily obtained by (1)H QNMR, using either the difference method or the internal standard method, using dimethyl sulfone (DMSO2) internally as a reference material, that is chemically unrelated to the analyte. The latter method also allows the simultaneous identification and quantification of impurities, many of which are either not accessible to or detectable by the chromatographic methods. Uncertainty budgets for the QNMR method are presented and demonstrate that the major contributors to uncertainty lie in the weighing of the chemicals and in purity of the standard reference material prior to the QNMR experiment.
Publisher: MDPI AG
Date: 09-08-2016
DOI: 10.3390/IJMS17081294
Publisher: Royal Society of Chemistry (RSC)
Date: 2017
DOI: 10.1039/C7PY00325K
Abstract: Antioxidant oligomers and polymers have been prepared from two flavonoids, catechin and quercetin, using a new facile technique.
Publisher: Elsevier BV
Date: 10-2015
Publisher: Elsevier BV
Date: 03-2019
Publisher: American Chemical Society (ACS)
Date: 12-1997
DOI: 10.1021/CM960641M
Publisher: Royal Society of Chemistry (RSC)
Date: 2019
DOI: 10.1039/C9TA04942H
Abstract: Carbon nitride polymeric semiconductors with nanorod morphology are explored as photocatalysts for efficient hydrogen evolution from water.
Publisher: Elsevier BV
Date: 2020
Publisher: Royal Society of Chemistry (RSC)
Date: 2016
DOI: 10.1039/C6TC00132G
Abstract: The interplay between the electronic, spectral and host–guest properties of a donor–acceptor polymer in its different redox states is demonstrated.
Publisher: Walter de Gruyter GmbH
Date: 1994
Publisher: Wiley
Date: 08-05-2018
Abstract: Metal-free polymeric carbon nitrides (PCNs) are promising photocatalysts for solar hydrogen production, but their structure-photoactivity relationship remains elusive. Two PCNs were characterized by dynamic-nuclear-polarization-enhanced solid-state NMR spectroscopy, which circumvented the need for specific labeling with either
Publisher: Springer Science and Business Media LLC
Date: 19-02-2008
Publisher: Springer Science and Business Media LLC
Date: 20-06-2014
DOI: 10.1007/S00216-014-7893-6
Abstract: Quantitative NMR spectroscopy (qNMR) has been examined for purity assessment using a range of organic calibration standards of varying structural complexities, certified using the traditional mass balance approach. Demonstrated equivalence between the two independent purity values confirmed the accuracy of qNMR and highlighted the benefit of using both methods in tandem to minimise the potential for hidden bias, thereby conferring greater confidence in the overall purity assessment. A comprehensive approach to purity assessment is detailed, utilising, where appropriate, multiple peaks in the qNMR spectrum, chosen on the basis of scientific reason and statistical analysis. Two ex les are presented in which differences between the purity assignment by qNMR and mass balance are addressed in different ways depending on the requirement of the end user, affording fit-for-purpose calibration standards in a cost-effective manner.
Publisher: Royal Society of Chemistry (RSC)
Date: 2019
DOI: 10.1039/C9TA00556K
Abstract: Surface-immobilized Blue Box molecules remove large amounts of the highly toxic catechol and 4-ethylcatechol from aqueous media, catalyzing the formation of a thin film of poly(catechol).
Publisher: Wiley
Date: 2000
DOI: 10.1002/(SICI)1099-0739(200001)14:1<1::AID-AOC930>3.0.CO;2-7
Publisher: Elsevier BV
Date: 12-2006
DOI: 10.1016/J.PHYTOCHEM.2006.09.018
Abstract: Literature indicates that herb-drug interaction of St. John's wort is largely due to increased metabolism of the co-administered drugs that are the substrates of cytochrome P450 (CYP) 3A4 enzyme, alteration of the activity and/or expression of the enzyme. The major St. John's wort constituents, acylphloroglucinols, were evaluated for their effects on CYP3A4 enzyme activity to investigate their roles in herb-drug interaction. Hyperforin and four oxidized analogues were isolated from the plant and fully characterized by mass spectral and NMR analysis. These acylphloroglucinols inhibited activity of CYP3A4 enzyme potently in the fluorometric assay using the recombinant enzyme. Furoadhyperforin (IC(50) 0.072 microM) was found to be the most potent inhibitor of CYP3A4 enzyme activity, followed by furohyperforin isomer 1 (IC(50) 0.079 microM), furohyperforin isomer 2 (IC(50) 0.23 microM), hyperforin (IC(50) 0.63 microM) and furohyperforin (IC(50) 1.3 microM). As the acylphloroglucinols are potent inhibitors of the CYP3A4 enzyme, their modulation of the enzyme activity is unlikely to be involved in increased drug metabolism by St. John's wort.
Publisher: Royal Society of Chemistry (RSC)
Date: 06-08-2014
DOI: 10.1039/C4CC04521A
Abstract: The conjugated aromatic system of graphene was used to trap the reactive, boron-rich 1,2-carborane cluster. Functionalization of the graphene surface was confirmed by solid-state MAS (11)B NMR spectroscopy and quantified by X-ray photoelectron spectroscopy. This work represents the first confirmed ex le of direct functionalization of a graphene lattice with carboranes.
Publisher: Royal Society of Chemistry (RSC)
Date: 2014
DOI: 10.1039/C4TA01925C
Abstract: Redox-active porous organic polymers (POPs) have enormous potential in applications ranging from electrocatalysis to solar energy conversion.
Publisher: Wiley
Date: 2004
DOI: 10.1002/MRM.20139
Abstract: 31P magic angle spinning NMR (MAS-NMR) spectra were obtained from suspensions of human red blood cells (RBCs) that contained the cell-volume-sensitive probe molecule, dimethyl methylphosphonate (DMMP). A mathematical representation of the spectral-peak shape, including the separation and width-at-half-height in the 31P NMR spectra, as a function of rotor speed, enabled us to explore the extent to which a change in cell volume would be reflected in the spectra if it occurred. We concluded that a fractional volume change in excess of 3% would have been detected by our experiments. Thus, the experiments indicated that the mean cell volume did not change by this amount even at the highest spinning rate of 7 kHz. The mean cell volume and intracellular 31P line-width were independent of the packing density of the cells and of the initial cell volume. The relationship of these conclusions to other non-NMR studies of pressure effects on cells is noted.
Publisher: Royal Society of Chemistry (RSC)
Date: 1986
DOI: 10.1039/NP9860300035
Publisher: Wiley
Date: 23-11-2010
Publisher: American Chemical Society (ACS)
Date: 12-1995
DOI: 10.1021/CM00060A002
Publisher: Elsevier BV
Date: 06-1998
DOI: 10.1016/S0730-725X(98)00064-2
Abstract: 2H relaxation times T1, T1 rho and T2 for D2O in silica sol-gels are used to monitor porosity and surface interactions within the silica framework as a function of aging. Tetramethoxysilane gels are compared with composites containing low levels of poly(vinyl alcohol) (PVA) prepared under acidic conditions. Non-exponential decay of magnetisation in T1 rho and T2 experiments is attributed to the fractal nature of the pore structure.
Publisher: Royal Society of Chemistry (RSC)
Date: 1982
DOI: 10.1039/C39820000181
Publisher: American Chemical Society (ACS)
Date: 18-11-2022
DOI: 10.1021/ACS.MOLPHARMACEUT.1C00708
Abstract: This study uses
Publisher: MDPI AG
Date: 13-07-2009
Publisher: Wiley
Date: 04-01-2016
Abstract: Sutureless procedures for wound repair and closure have recently integrated nanostructured devices to improve their effectiveness and clinical outcome. This review highlights the major advances in gecko-inspired bioadhesives that relies mostly on van der Waals bonding forces. These are challenged by the moist environment of surgical settings that weaken adherence to tissue. The incorporation of nanoparticles in biomatrices and their role in tissue repair and drug delivery is also reviewed with an emphasis on procedures involving adhesives that are laser-activated. Nanostructured adhesive devices have the advantage of being minimally invasive to tissue, can seal wounds, and deliver drugs in situ. All these tasks are very difficult to accomplish by sutures or staples that are invasive to host organs and often cause scarring.
Publisher: Informa UK Limited
Date: 06-2013
DOI: 10.4155/CMT.13.23
Publisher: International Union of Crystallography (IUCr)
Date: 29-08-2009
Publisher: American Chemical Society (ACS)
Date: 09-01-2018
DOI: 10.1021/JACS.7B12251
Abstract: Tertiary phosphines remain widely utilized in synthesis, most notably as supporting ligands in metal complexes. A series of triarylphosphines bearing one to three hexa-peri-hexabenzocoronene (HBC) substituents has been prepared by an efficient ergent route. These "superphenylphosphines", P{HBC(t-Bu)
Publisher: Springer Science and Business Media LLC
Date: 02-04-2004
Publisher: Elsevier BV
Date: 08-2005
Publisher: CSIRO Publishing
Date: 2010
DOI: 10.1071/SR10009
Abstract: Interactions between biochar, soil, microbes, and plant roots may occur within a short period of time after application to the soil. The extent, rates, and implications of these interactions, however, are far from understood. This review describes the properties of biochars and suggests possible reactions that may occur after the addition of biochars to soil. These include dissolution–precipitation, adsorption–desorption, acid–base, and redox reactions. Attention is given to reactions occurring within pores, and to interactions with roots, microorganisms, and soil fauna. Examination of biochars (from chicken litter, greenwaste, and paper mill sludges) weathered for 1 and 2 years in an Australian Ferrosol provides evidence for some of the mechanisms described in this review and offers an insight to reactions at a molecular scale. These interactions are biochar- and site-specific. Therefore, suitable experimental trials—combining biochar types and different pedoclimatic conditions—are needed to determine the extent to which these reactions influence the potential of biochar as a soil amendment and tool for carbon sequestration.
Publisher: Elsevier BV
Date: 06-2000
Publisher: CRC Press
Date: 21-02-2013
DOI: 10.1201/B14585
Publisher: American Chemical Society (ACS)
Date: 18-10-2012
DOI: 10.1021/MP300144Y
Abstract: Conferring biodegradability to nanoparticles is vitally important when nanomedicine applications are being targeted, as this prevents potential problems with bioaccumulation of byproducts after delivery. In this work, dextran has been modified (and rendered hydrophobic) by partial acetalation. A solid state NMR method was first developed to fully characterize the acetalated polymers. In a subsequent synthetic step, RAFT functionality was attached via residual unmodified hydroxyl groups. The RAFT groups were then used in a living free radical polymerization reaction to control the growth of hydrophilic PEG-methacrylate chains, thereby generating hiphilic comblike polymers. The hiphilic polymers were then self-assembled in water to form various morphologies, including small vesicles, wormlike rods, and micellar structures, with PEG at the periphery acting as a nonfouling biocompatible polymer layer. The acetalated dextran nanoparticles were designed for potential doxorubicin (DOX) delivery application based on the premise that in the cell compartments (endosome, lysozome) the acetalated dextran would hydrolyze, destroying the nanoparticle structure, releasing the encapsulated DOX. In-vitro studies confirmed minimal cytotoxicity of the (unloaded) nanoparticles, even after 3 days, proving that the hydrolysis products from the acetal groups (methanol and acetone) had no observable cytotoxic effect. An intriguing initial result is reported that in vitro studies of DOX-loaded dextran-nanoparticles (compared to free DOX) revealed an increased differential toxicity toward a cancer cell line when compared to a normal cell line. Efficient accumulation of DOX in a human neuroblastoma cell line (SY-5Y) was confirmed by both confocal microscopy and flow cytometry measurements. Furthermore, the time dependent release of DOX was monitored using fluorescence lifetime imaging microscopy (FLIM) in SY-5Y live cells. FLIM revealed bimodal lifetime distributions, showing the accumulation of both DOX-loaded dextran-nanoparticles and subsequent release of DOX in the living cells. From FLIM data analysis, the amount of DOX released in SY-5Y cells was found to increase from 35% to 55% when the incubation time increased from 3 h to 24 h.
Publisher: Royal Society of Chemistry (RSC)
Date: 2019
DOI: 10.1039/C8NP90041H
Abstract: Correction for ‘The value of universally available raw NMR data for transparency, reproducibility, and integrity in natural product research’ by James B. McAlpine et al. , Nat. Prod. Rep. , 2018, DOI: 10.1039/c7np00064b.
Publisher: Walter de Gruyter GmbH
Date: 2000
DOI: 10.1524/ZKRI.2000.215.1.23
Abstract: Crystal structure determinations on a series of R 2 SnCl 2 (bipy)[bipy is 2,2'-bipyridyl] compounds show that these adopt a common structural motif in the solid-state with the Sn-bound organic substituents occupying mutually trans positions in a distorted octahedral geometry. A comparison of the experimental Sn–Cl and Sn–N bond distances with the moderated (i.e. by changing the nature of R) Lewis acidities of the tin atoms shows a general correlation, i.e. longer distances with decreasing Lewis acidity, but with a relatively large spread of values. In order to examine the role of crystal packing effects on the derived geometric parameters, gas-phase structures for these compounds have been modeled employing ab initio molecular orbital theory. These calculations showed that within in idual compounds the two Sn–Cl distances are equal as are the two Sn–N distances, in contrast to the solid-state results. Further, a better correlation between the Sn–Cl and Sn–N bond distances and the Lewis acidity of the tin atom was found. These key results are attributed to the influence of crystal packing forces on the geometric parameters about the tin center in the solid-state.
Publisher: Informa UK Limited
Date: 1984
Publisher: American Chemical Society (ACS)
Date: 28-02-2006
DOI: 10.1021/BM050969L
Abstract: The synthesis of a polyhydroxyalkanoate with medium chain length alkyl substituents by Pseudomonas oleovoranswas investigated using protonated and deuterated forms of octanoic acid in a minimal salts medium. Cultivation with deuterated octanoic acid resulted in a reduced rate of polymer accumulation compared to that with its protonated counterpart (107 and 207 mg of polymer L(-1) of medium h(-1) of cultivation, respectively). Nuclear magnetic resonance and gas chromatography coupled mass spectrometry of the derivatized polymer was used to establish the extent and distribution of deuterium in the biopolymer. A partially deuterated heteropolymer with 3-hydroxyoctanoic acid as the main constituent was produced. Deuteration is an important tool for contrast variation studies using neutron scattering, but predicates that the deuterated polymer is otherwise comparable in its physiochemical and material properties to its protonated counterpart. In studies reported here, the deuterated biopolymer exhibited an additional diffraction maximum at 7.55 A and slight differences in its melting point (60 and 55 degrees C) and glass transition temperature (-39 and -36 degrees C) when compared to its protonated equivalent. While significant differences between the protonated and deuterated biopolymers were determined, our results support the use of this deuterated polyhydroxyalkanoate in its application in investigations using analytical neutron scattering techniques.
Publisher: Elsevier BV
Date: 10-2005
Publisher: American Chemical Society (ACS)
Date: 29-06-2016
Abstract: Dramatic changes in molecular structure, degradation pathway, and porosity of biochar are observed at pyrolysis temperatures ranging from 250 to 550 °C when bamboo biomass is pretreated by iron-sulfate-clay slurries (iron-clay biochar), as compared to untreated bamboo biochar. Electron microscopy analysis of the biochar reveals the infusion of mineral species into the pores of the biochar and the formation of mineral nanostructures. Quantitative (13)C nuclear magnetic resonance (NMR) spectroscopy shows that the presence of the iron clay prevents degradation of the cellulosic fraction at pyrolysis temperatures of 250 °C, whereas at higher temperatures (350-550 °C), the clay promotes biomass degradation, resulting in an increase in both the concentrations of condensed aromatic, acidic, and phenolic carbon species. The porosity of the biochar, as measured by NMR cryoporosimetry, is altered by the iron-clay pretreatment. In the presence of the clay, at lower pyrolysis temperatures, the biochar develops a higher pore volume, while at higher temperature, the presence of clay causes a reduction in the biochar pore volume. The most dramatic reduction in pore volume is observed in the kaolinite-infiltrated biochar at 550 °C, which is attributed to the blocking of the mesopores (2-50 nm pore) by the nonporous metakaolinite formed from kaolinite.
Publisher: Elsevier BV
Date: 12-2017
DOI: 10.1016/J.SCITOTENV.2017.06.186
Abstract: Recent studies have shown that the pyrolysis of biomass combined with clay can result in both lower cost and increase in plant yields. One of the major sources of nutrients for pasture growth, as well as fuel and building materials in Tibet is yak dung. This paper reports on the initial field testing in a pasture setting in Tibet using yak dung, biochar, and attapulgite clay/yak dung biochars produced at ratios of 10/90 and 50/50 clay to dung. We found that the treatment with attapulgite clay/yak dung (50/50) biochar resulted in the highest pasture yields and grass nutrition quality. We also measured the properties and yields of mixtures of clay/yak dung biochar used in the field trials produced at 400°C and 500°C to help determine a possible optimum final pyrolysis temperature and dung/clay ratio. It was observed that increasing clay content increased carbon stability, overall biochar yield, pore size, carboxyl and ketone/aldehyde functional groups, hematite and ferrous/ferric sulphate/thiosulphate concentration, surface area and magnetic moment. Decreasing clay content resulted in higher pH, CEC, N content and an enhanced ability to accept and donate electrons. The resulting properties were a complex function of both processing temperature and the percentage of clay for the biochars processed at both 400°C and 500°C. It is possible that the increase in yield and nutrient uptake in the field trial is related to the higher concentration of C/O functional groups, higher surface area and pore volume and higher content of Fe/O/S nanoparticles of multiple oxidation state in the 50/50 clay/dung. These properties have been found to significantly increase the abundance of beneficial microorganisms and hence improve the nutrient cycling and availability in soil. Further field trials are required to determine the optimum pyrolysis production conditions and application rate on the abundance of beneficial microorganisms, yields and nutrient quality.
Publisher: American Chemical Society (ACS)
Date: 10-1980
DOI: 10.1021/JA00541A072
Publisher: Wiley
Date: 10-1995
Publisher: International Union of Crystallography (IUCr)
Date: 15-05-1999
Publisher: Elsevier BV
Date: 10-2019
Publisher: Royal Society of Chemistry (RSC)
Date: 2009
DOI: 10.1039/B909171H
Abstract: The effect on the rate of reaction of each of a series of Menschutkin processes on changing from a molecular solvent to an ionic liquid was investigated. In each case, the rate acceleration observed at room temperature could be attributed to the change in the entropy of the system on reaching the transition state, offsetting any enthalpic cost.
Publisher: American Chemical Society (ACS)
Date: 10-07-2019
Abstract: Understanding the nature of the drug-polymer interactions in micellar drug delivery systems and what happens with the drug and the polymer once the complex has formed is essential for the rational design of the polymeric matrices suitable for a particular drug. In this work, glycopolymeric vesicles-a block copolymer, poly(1-
Publisher: American Chemical Society (ACS)
Date: 08-06-2023
Publisher: Elsevier BV
Date: 12-2002
Publisher: Royal Society of Chemistry (RSC)
Date: 2015
DOI: 10.1039/C5CP00081E
Abstract: Redox reactions on electroactive donor–acceptor polymers can be used to tune their response to external magnetic and electrical stimuli.
Publisher: Springer Science and Business Media LLC
Date: 05-2008
DOI: 10.1007/S00249-008-0339-3
Abstract: Fish antifreeze proteins and glycoproteins (AF(G)Ps) prevent ice crystal growth and are able to protect mammalian cells and tissues from hypothermic damage in the sub-zero Polar oceans. This protective mechanism is not fully understood, and further data is required to explain how AF(G)Ps are able to stabilize lipid membranes as they pass through their phase transition temperatures. Solid-state NMR spectroscopy was used as a direct method to study the interaction of the 37-residue alpha-helical type I AFP, TTTT, and the low molecular weight fraction glycoprotein, AFGP8, with dimyristoylphosphatidylcholine membranes above and below the gel-fluid phase transition temperature. In contrast to previous studies in fluid phase bilayers these experiments have provided direct information regarding both the mobility of the phosphate headgroups and perturbation of the acyl chains at a range of temperatures under identical conditions on the same s le. At 5 degrees C changes in the 2H and 31P spectra and a dramatic increase in the 31P T1 relaxation times were consistent with a significant disruption of the membrane by TTTT. Heating to 30 degrees C appeared to expel the peptide from the lipid and re-cooling showed that the interaction of TTTT was not reversible. By contrast, 31P spectra of the membranes with AFGP8 were consistent with interaction with the phosphate headgroups at both 5 and 30 degrees C. Although both peptides interact with the phospholipid bilayer surface, which may stabilize the membrane at lower temperatures, the longer 31P T1 values and the 2H NMR data obtained for TTTT compared with AFGP8 suggest that TTTT causes a greater reduction of phosphate headgroup mobility and has a greater effect on the lipid acyl chains at 5 degrees C.
Publisher: Springer Science and Business Media LLC
Date: 04-02-2019
DOI: 10.1038/S41467-019-08402-Y
Abstract: In nature, self-assembly processes based on hiphilic molecules play an integral part in the design of structures of higher order such as cells. Among them, hiphilic glycoproteins or glycolipids take on a pivotal role due to their bioactivity. Here we show that sugars, in particular, fructose, are capable of directing the self-assembly of highly insoluble curcumin resulting in the formation of well-defined capsules based on non-covalent forces. Simply by mixing an aqueous solution of fructose and curcumin in an open vessel leads to the generation of capsules with sizes ranging between 100 and 150 nm independent of the initial concentrations used. Our results demonstrate that hydrogen bonding displayed by fructose can induce the self-assembly of hydrophobic molecules such as curcumin into well-ordered structures, and serving as a simple and virtually instantaneous way of making nanoparticles from curcumin in water with the potential for template polymerization and nanocarriers.
Publisher: Elsevier BV
Date: 09-2017
DOI: 10.1016/J.JMR.2017.06.013
Abstract: High resolution NMR spectroscopy offers a large number of data points that enable close peaks to be resolved. Data processing algorithms, however, have not yet been able to capitalize on this offering to achieve the highest permissible resolution. Although singular value decomposition (SVD) based methods such as matrix pencil (MPM) are theoretically able to achieve this, their onerous computational cost makes them impractical. In this work, we address this problem and propose a localized MPM method that we refer to as LocMaP, which is capable of delivering the promised high resolution while at the same time taking advantage of the computational efficiency of the FFT. We present the derivation of LocMaP and offer an efficient implementation of it. Evaluation using both Monte Carlo runs and a simulated FID establish the great potential of the proposed method.
Publisher: Elsevier
Date: 2008
Publisher: Royal Society of Chemistry (RSC)
Date: 2008
DOI: 10.1039/B805255G
Abstract: Temperature dependent rate studies demonstrate an enthalpic benefit and an entropic cost associated with the change in the rate of a unimolecular substitution process on addition of a high proportion of an ionic liquid, the latter effect being supported by molecular dynamics simulations.
Publisher: Elsevier BV
Date: 09-2014
Publisher: Royal Society of Chemistry (RSC)
Date: 2016
DOI: 10.1039/C5CC07611K
Abstract: Deboronation of 1,2- closo -[C 2 B 10 H 11 ] bound at oxidized-carbon sites, to give 7,8- nido -[C 2 B 9 H 11 ] − carborane clusters covalently- and electronically-bound to the graphene lattice.
Publisher: American Chemical Society (ACS)
Date: 14-11-2011
DOI: 10.1021/MP200455U
Abstract: Duloxetine hydrochloride (1) is an important antidepressant that acts as a serotonin and noradrenaline reuptake inhibitor that has only recently been characterized by single-crystal X-ray diffraction. This study describes an investigation into polymorphism of duloxetine hydrochloride, discusses the challenges of characterizing new structures, and reports a new metastable solvate (1(acetone)) where acetone is trapped in a duloxetine hydrochloride host lattice. In view of the importance of formulation processing and bioavailability characteristics of the crystalline forms of 1, a comprehensive structural study of 1(acetone) was carried out using single-crystal and powder X-ray diffraction, infrared and Raman spectroscopies, and solid-state NMR spectroscopy. The rapid desolvation from 1(acetone) to the stable unsolvated form was investigated, and the structures of free and solvated forms are discussed in terms of the noncovalent intermolecular interactions.
Publisher: Royal Society of Chemistry (RSC)
Date: 2010
DOI: 10.1039/B919831H
Abstract: Aromatic substitution of 1-fluoro-2,4-dinitrobenzene has been shown to proceed more rapidly in an ionic liquid than in ethanol, primarily due to entropic, rather than enthalpic, effects. By using molecular dynamics simulations, an anion-pi interaction appears to contribute to strong ordering within the starting material complex that accounts for the relative differences in the S(N)Ar k.
Location: United Kingdom of Great Britain and Northern Ireland
Start Date: 2009
End Date: 12-2010
Amount: $1,000,000.00
Funder: Australian Research Council
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