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Steric and electronic effects in gold N-heterocyclic carbene complexes revealed by computational analysis

dc.contributor.authorDillen, Janen_ZA
dc.contributor.authorEsterhuysen, Catharineen_ZA
dc.contributor.authorDe Kock, Sunelen_ZA
dc.contributor.otherStellenbosch University. Faculty of Science. Dept. of Chemistry and Polymer Science.en_ZA
dc.date.accessioned2020-02-10T07:57:07Z
dc.date.available2020-02-10T07:57:07Z
dc.date.issued2019-04-29
dc.identifier.citationDe 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.
dc.identifier.issn2191-1363 (online)
dc.identifier.otherdoi:10.1002/open.201900076
dc.identifier.urihttp://hdl.handle.net/10019.1/107456
dc.descriptionCITATION: 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.
dc.descriptionThe original publication is available at https://onlinelibrary.wiley.com
dc.description.abstractA 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.en_ZA
dc.format.extent14 pages : illustrationsen_ZA
dc.publisherWiley
dc.subjectGold(I) complexesen_ZA
dc.subjectIntramolecular interactionsen_ZA
dc.subjectData processing -- Chemistryen_ZA
dc.subjectSteric hindranceen_ZA
dc.subjectMolecular integrated circuitsen_ZA
dc.subjectDensity functionalsen_ZA
dc.titleSteric and electronic effects in gold N-heterocyclic carbene complexes revealed by computational analysisen_ZA
dc.typeArticleen_ZA
dc.description.versionPost-print
dc.rights.holderAuthors retain copyright


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