ORCID Profile
0000-0002-2720-3364
Current Organisation
Georg-August-Universität Göttingen
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Publisher: Royal Society of Chemistry (RSC)
Date: 2022
DOI: 10.1039/D2CP01119K
Abstract: The first theory blind challenge addressing the effect of microsolvation on water vibrations is launched.
Publisher: Royal Society of Chemistry (RSC)
Date: 2015
DOI: 10.1039/C4CP05868B
Abstract: The interconversion landscape between stretched and folded trifluoropropanol conformations is characterized by Raman jet spectroscopy and theory.
Publisher: Royal Society of Chemistry (RSC)
Date: 2023
DOI: 10.1039/D3CP01216F
Abstract: A joint community effort to critically evaluate quantum chemical approaches to the prediction of vibrational shifts of hydrates in the gas phase.
Publisher: Beilstein Institut
Date: 02-07-2018
DOI: 10.3762/BJOC.14.140
Abstract: The structure of the isolated aggregate of phenyl vinyl ether and methanol is studied by combining a multi-spectroscopic approach and quantum-chemical calculations in order to investigate the delicate interplay of noncovalent interactions. The complementary results of vibrational and rotational spectroscopy applied in molecular beam experiments reveal the preference of a hydrogen bond of the methanol towards the ether oxygen (OH∙∙∙O) over the π-docking motifs via the phenyl and vinyl moieties, with an additional less populated OH∙∙∙P(phenyl)-bound isomer detected only by microwave spectroscopy. The correct prediction of the energetic order of the isomers using quantum-chemical calculations turns out to be challenging and succeeds with a sophisticated local coupled cluster method. The latter also yields a quantification as well as a visualization of London dispersion, which prove to be valuable tools for understanding the role of dispersion on the docking preferences. Beyond the structural analysis of the electronic ground state (S 0 ), the electronically excited (S 1 ) state is analyzed, in which a destabilization of the OH∙∙∙O structure compared to the S 0 state is observed experimentally and theoretically.
Publisher: Wiley
Date: 21-08-2012
Abstract: Mother of all folding: cold isolated linear alkanes C(n)H(2n+2) prefer an extended all-trans conformation before cohesive forces between the chain ends induce a folded hairpin structure for longer chains. It is shown by Raman spectroscopy at 100-150 K that the folded structure becomes more stable beyond n(C) = 17 or 18 carbon atoms. High-level quantum-chemical calculations yield n(C) = 17 ± 1 as the critical chain length.
Publisher: Wiley
Date: 28-04-2017
Publisher: Wiley
Date: 28-04-2017
Publisher: AIP Publishing
Date: 30-04-2020
DOI: 10.1063/5.0004465
Abstract: The site-specific first microsolvation step of furan and some of its derivatives with methanol is explored to benchmark the ability of quantum-chemical methods to describe the structure, energetics, and vibrational spectrum at low temperature. Infrared and microwave spectra in supersonic jet expansions are used to quantify the docking preference and some relevant quantum states of the model complexes. Microwave spectroscopy strictly rules out in-plane docking of methanol as opposed to the top coordination of the aromatic ring. Contrasting comparison strategies, which emphasize either the experimental or the theoretical input, are explored. Within the harmonic approximation, only a few composite computational approaches are able to achieve a satisfactory performance. Deuteration experiments suggest that the harmonic treatment itself is largely justified for the zero-point energy, likely and by design due to the systematic cancellation of important anharmonic contributions between the docking variants. Therefore, discrepancies between experiment and theory for the isomer abundance are tentatively assigned to electronic structure deficiencies, but uncertainties remain on the nuclear dynamics side. Attempts to include anharmonic contributions indicate that for systems of this size, a uniform treatment of anharmonicity with systematically improved performance is not yet in sight.
Publisher: Royal Society of Chemistry (RSC)
Date: 2015
DOI: 10.1039/C5SC01002K
Abstract: Theory meets experiment for the simplest model of alcohol–alkene hydrogen bonding and both support a close to harmonic description.
Publisher: Royal Society of Chemistry (RSC)
Date: 2023
DOI: 10.1039/D2SC06629G
Abstract: The extreme axial twist of a Pd 2 L 4 cage facilitates tight encapsulation of mono-anions through prolate-oblate cavity adaptation. In the absence of a suitable guest, the helical cage exists in equilibrium with an ‘unwound’ mesocate isomer.
Publisher: Royal Society of Chemistry (RSC)
Date: 2023
DOI: 10.1039/D3CP90186F
Publisher: American Chemical Society (ACS)
Date: 07-11-2017
DOI: 10.1021/JACS.7B08629
Abstract: A compartmental ligand scaffold HL with two β-diketiminato binding sites spanned by a pyrazolate bridge gave a series of dinuclear nickel(II) dihydride complexes M[LNi
Publisher: AIP Publishing
Date: 02-01-2018
DOI: 10.1063/1.5009011
Abstract: Herein we present the results of a blind challenge to quantum chemical methods in the calculation of dimerization preferences in the low temperature gas phase. The target of study was the first step of the microsolvation of furan, 2-methylfuran and 2,5-dimethylfuran with methanol. The dimers were investigated through IR spectroscopy of a supersonic jet expansion. From the measured bands, it was possible to identify a persistent hydrogen bonding OH–O motif in the predominant species. From the presence of another band, which can be attributed to an OH-π interaction, we were able to assert that the energy gap between the two types of dimers should be less than or close to 1 kJ/mol across the series. These values served as a first evaluation ruler for the 12 entries featured in the challenge. A tentative stricter evaluation of the challenge results is also carried out, combining theoretical and experimental results in order to define a smaller error bar. The process was carried out in a double-blind fashion, with both theory and experimental groups unaware of the results on the other side, with the exception of the 2,5-dimethylfuran system which was featured in an earlier publication.
No related grants have been discovered for Ricardo Mata.