ORCID Profile
0000-0001-7465-8989
Current Organisation
University of St Andrews
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Publisher: American Chemical Society (ACS)
Date: 06-08-2014
DOI: 10.1021/OM500172R
Publisher: American Chemical Society (ACS)
Date: 04-05-2017
Publisher: International Union of Crystallography (IUCr)
Date: 04-07-2017
DOI: 10.1107/S205225251700848X
Abstract: The application domain of accurate and efficient CE-B3LYP and CE-HF model energies for intermolecular interactions in molecular crystals is extended by calibration against density functional results for 1794 molecule/ion pairs extracted from 171 crystal structures. The mean absolute deviation of CE-B3LYP model energies from DFT values is a modest 2.4 kJ mol −1 for pairwise energies that span a range of 3.75 MJ mol −1 . The new sets of scale factors determined by fitting to counterpoise-corrected DFT calculations result in minimal changes from previous energy values. Coupled with the use of separate polarizabilities for interactions involving monatomic ions, these model energies can now be applied with confidence to a vast number of molecular crystals. Energy frameworks have been enhanced to represent the destabilizing interactions that are important for molecules with large dipole moments and organic salts. Applications to a variety of molecular crystals are presented in detail to highlight the utility and promise of these tools.
Publisher: Informa UK Limited
Date: 25-01-2021
Publisher: Wiley
Date: 15-10-2018
Abstract: High-efficiency pure blue phosphorescent organic light-emitting diodes (OLEDs) remain one of the grand challenges, principally because the emissive complexes employed either do not possess sufficiently high photoluminescence quantum yields or exhibit unsatisfactory Commission International de l'Éclairage (CIE) coordinates. Here two deep-blue-emitting homoleptic iridium(III) complexes are reported and OLEDs are demonstrated with CIE coordinates of (0.15, 0.05) and maximum external quantum efficiency of 13.4%, which decreases slightly to 12.5% at 100 cd m
Publisher: Royal Society of Chemistry (RSC)
Date: 2017
DOI: 10.1039/C7FD00072C
Abstract: Structure–property relationships are the key to modern crystal engineering, and for molecular crystals this requires both a thorough understanding of intermolecular interactions, and the subsequent use of this to create solids with desired properties. There has been a rapid increase in publications aimed at furthering this understanding, especially the importance of non-canonical interactions such as halogen, chalcogen, pnicogen, and tetrel bonds. Here we show how all of these interactions – and hydrogen bonds – can be readily understood through their common origin in the redistribution of electron density that results from chemical bonding. This redistribution is directly linked to the molecular electrostatic potential, to qualitative concepts such as electrostatic complementarity, and to the calculation of quantitative intermolecular interaction energies. Visualization of these energies, along with their electrostatic and dispersion components, sheds light on the architecture of molecular crystals, in turn providing a link to actual crystal properties.
Publisher: Wiley
Date: 28-11-2022
Abstract: Four new deep‐blue‐emitting iridium(III) NHC complexes containing sterically demanding ligands are synthesized. The four complexes show bright, deep‐blue emission, with emission maxima between 420 and 427 nm in both acetonitrile solution and 30 wt% doped films in TSPO1 the two meridional isomers showing photoluminescence quantum yields, Φ PL , in doped films of 80% and 89%. The two meridional isomers are used to assess the impact of emitters containing bulky, sterically demanding ligands on the performance of organic light‐emitting diodes (OLEDs). OLEDs employing a stepped doping profile with mer ‐Ir(tfpi_tmBn) 3 as the emitter produce the highest performing devices in this study, with these devices exhibiting deep‐blue [λ EL = 429 nm, CIE = (0.16, 0.08)] emission and a maximum external quantum efficiency (EQE max ) of 14.9%, which decreases to 11.7% at 100 cd m −2 . The performance of the OLEDs shows very good efficiencies and moderate efficiency roll‐offs in comparison to reported phosphorescent deep‐blue OLEDs with CIE y ≤ 0.08, as required for commercial displays. The promising results suggest that the design strategy of adding steric bulk to blue emitting iridium complexes containing NHC ligands is a useful strategy for reducing intermolecular interactions between emitters in OLEDs.
Publisher: Royal Society of Chemistry (RSC)
Date: 2023
DOI: 10.1039/D3DT00304C
Abstract: This combined synthetic and computational project explores the impact of adding heavy atoms to ligands on emissive iridium complexes. Addition of trimethylsilyl groups to Ir(ppy) 2 (pic) resulted in modest narrowing of the emission spectra.
Publisher: American Chemical Society (ACS)
Date: 07-2021
Publisher: Frontiers Media SA
Date: 02-08-2021
DOI: 10.3389/FCHEM.2021.728845
Abstract: [2.2]Paracyclophane scaffolds have seen limited use as building blocks in supramolecular chemistry. Here, we report the synthesis and characterization of a 1D coordination polymer consisting of silver(I) ions bound to a [2.2]paracyclophane scaffold functionalized with two 4-pyridyl units. The structure of the polymer has been determined from single crystal X-ray diffraction analysis and reveals two different silver coordination motifs that alternate along the 1D coordination polymer. The coordination polymer exhibits strong blue and sky-blue fluorescence in solution and in the crystalline solid state, respectively.
Location: United Kingdom of Great Britain and Northern Ireland
No related grants have been discovered for Campbell Mackenzie.