Show simple item record

dc.contributor.authorZárate, Ximena P.
dc.contributor.authorPop, Lucian Cristian
dc.contributor.authorTreto-Suárez, Manuel Alejandro
dc.contributor.authorTapia, Jorge
dc.contributor.authorSchott V, Eduardo
dc.date.accessioned2021-07-19T19:16:19Z
dc.date.available2021-07-19T19:16:19Z
dc.date.issued2021-09-01
dc.identifier10.1016/j.poly.2021.115259
dc.identifier.issn02775387
dc.identifier.urihttps://hdl.handle.net/20.500.12728/9016
dc.description.abstractTwo related families (one previously experimentally reported and another theoretically proposed) of gold benzimidazole (family 1) and cycloheptaimidazole (family 2) N-heterocyclic carbenes were studied due to the potential application in medicinal chemistry and the resurgence of Au based catalysis. Both families show interesting aromatic properties, which were calculated computationally using the Nucleus Independent Chemical Shift (NICS) indexes, Electron Localization Function (ELF) and the Electrostatic Potential Surface (EPS) maps. The calculation of the NICS indexes, the ELF values and EPS showed that there is a small difference between both families of studied complexes, where family 1 is slightly more aromatic that family 2. Both families showed that the carbene ring has σ aromaticity, while the six or seven membered rings showed π aromaticity. To study their spectroscopic properties, Time-Dependent Density Functional Theory (TD-DFT) calculations were performed. These calculations showed that there is almost no contribution from the metal to the observed UV–Vis transitions (all of them showed Ligand to Ligand Charge Transfer (LLCT) character), due to the high stability that the molecular orbitals (MOs) of the gold atom have in the complex.es_ES
dc.language.isoenes_ES
dc.publisherElsevier Ltdes_ES
dc.subjectCarbenees_ES
dc.subjectDFTes_ES
dc.subjectGoldes_ES
dc.subjectHeterocyclees_ES
dc.titleStructure and electronic properties of benzimidazole and cycloheptaimidazole gold N-heterocyclic carbeneses_ES
dc.typeArticlees_ES


Files in this item

Thumbnail

This item appears in the following Collection(s)

Show simple item record