Steric and Electronic Effects in Gold N‐Heterocyclic Carbene Complexes Revealed by Computational Analysis

Steric and Electronic Effects in Gold N‐Heterocyclic Carbene Complexes Revealed by Computational Analysis

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,...

Full description

Bibliographic Details
Main Authors: Sunel de Kock, Prof. Dr. Jan Dillen, Prof. Dr. Catharine Esterhuysen
Format: Article
Language:English
Published: Wiley-VCH 2019-04-01
Series:ChemistryOpen
Subjects:
computational chemistry
density functional calculations
gold complexes
intramolecular interactions
steric effects
Online Access:https://doi.org/10.1002/open.201900076

Internet

https://doi.org/10.1002/open.201900076

Similar Items