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- W2940842199 abstract "A computational analysis of a series of cationic and neutral gold imidazolylidene and benzimidizolylidene complexes is reported. The Bond Dissociation Energies of the various ligands in the complexes calculated at the PBE0-D3/def2-TZVP level of theory increase with increasing ligand volume, except for those of complexes containing t-butyl-substituted ligands, which are anomalously low particularly for the benzimidazolylidene species. Atoms in Molecules studies show the presence of a variety of weak intramolecular interactions, characterised by the presence of bond critical points with a range of different properties. Energy Decomposition Analysis and calculation of Electrostatic Surface Potentials indicate that some interactions are weakly attractive dispersion-type interactions, while others are repulsive. The octanol/water partition coefficients (log P values) were calculated as a measure of the lipophilicities of the complexes and were found to increase with increasing volume." @default.
- W2940842199 created "2019-05-03" @default.
- W2940842199 creator A5020827880 @default.
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- W2940842199 date "2019-04-01" @default.
- W2940842199 modified "2023-10-14" @default.
- W2940842199 title "Steric and Electronic Effects in Gold N‐Heterocyclic Carbene Complexes Revealed by Computational Analysis" @default.
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- W2940842199 doi "https://doi.org/10.1002/open.201900076" @default.
- W2940842199 hasPubMedCentralId "https://www.ncbi.nlm.nih.gov/pmc/articles/6488199" @default.
- W2940842199 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/31061779" @default.
- W2940842199 hasPublicationYear "2019" @default.
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