Steric and electronic effects in gold N-heterocyclic carbene complexes revealed by computational analysis
Date
2019-04-29
Journal Title
Journal ISSN
Volume Title
Publisher
Wiley
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.
Description
CITATION: De Kock, S., Dillen, J. & Esterhuysen, C. 2019. Steric and electronic effects in gold N-heterocyclic carbene complexes revealed by computational analysis. ChemistryOpen, 8(4):539-550, doi:10.1002/open.201900076.
The original publication is available at https://onlinelibrary.wiley.com
The original publication is available at https://onlinelibrary.wiley.com
Keywords
Gold(I) complexes, Intramolecular interactions, Data processing -- Chemistry, Steric hindrance, Molecular integrated circuits, Density functionals
Citation
De Kock, S., Dillen, J. & Esterhuysen, C. 2019. Steric and electronic effects in gold N-heterocyclic carbene complexes revealed by computational analysis. ChemistryOpen, 8(4):539-550, doi:10.1002/open.201900076.