Electronic and optical properties of [Au(CH3CSS)]4cluster. A quantum chemistry study

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dc.contributor.authorMendizabal, Fernando
dc.contributor.authorMiranda-Rojas, Sebastián
dc.date.accessioned2022-06-06T14:31:20Z
dc.date.available2022-06-06T14:31:20Z
dc.date.issued2020-09
dc.descriptionIndexación: Scopus.es
dc.description.abstractThe uses of the sulfur-gold bond in the design of new molecular clusters have gained increasing attention in recent years. Their size and shape are diverse providing a wide variety of optical and electronic properties. Here we present a computational study of the absorption and emission properties of a small [Au(dithioacetate)]4 cluster as a model for these systems. The electronic structure of the Au4S8 core of this cluster permits rationalization of the source of the optical properties and how these are connected with that specific structural scaffold. Due to the complex nature of the aurophilic intramolecular interactions taking place in this system, several methods were used, such as the MP2, SCS-MP2, PBE-D3, and TPSS-D3 levels; both in gas and solvent phases. The absorption spectra of the cluster were calculated by the single excitation time-dependent-DFT (TD-DFT) method, CC2, SCS-CC2, and ADC(2) levels. The ab initio correlated calculations and previously reported experimental data have been used to assess the performance of our calculations. Moreover, the emission T1-So transition was calculated, where the SCS-CC2 level showed an excellent agreement with the experimental results. The core Au4S8 was identified as mainly responsible for the absorption and emission transitions according to the theoretical model. This journal is © The Royal Society of Chemistry.es
dc.description.urihttps://pubs.rsc.org/en/content/articlelanding/2020/RA/D0RA06982E
dc.identifier.citationRSC Advances Open Access Volume 10, Issue 55, Pages 33549 - 3355710 September 2020es
dc.identifier.doi10.1039/d0ra06982e
dc.identifier.issn20462069
dc.identifier.urihttps://repositorio.unab.cl/xmlui/handle/ria/22719
dc.language.isoenes
dc.publisherRoyal Society of Chemistryes
dc.subjectCalculationses
dc.subjectDesign for testabilityes
dc.subjectElectronic propertieses
dc.subjectElectronic structurees
dc.subjectOptical propertieses
dc.subjectQuantum chemistryes
dc.subjectScaffoldses
dc.titleElectronic and optical properties of [Au(CH3CSS)]4cluster. A quantum chemistry studyes
dc.typeArtículoes
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