Insights into metal-ligand and metal-metal interaction in coinage metal triangles. Insights of d<SUP>10</SUP>-d<SUP>10</SUP>, d<SUP>10</SUP>-d<SUP>8</SUP> and d<SUP>8</SUP>-d<SUP>8</SUP> contacts from [Au<sub>3</sub>I<i><sub>n</sub></i>(CH<sub>3</sub>N=COCH<sub>3</sub>)<sub>3</sub>] (<i>n</i>=2, 4, 6) via relativistic DFT calculations

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dc.contributor.authorGuajardo Maturana, R.
dc.contributor.authorMunoz-Castro, A.
dc.date.accessioned2025-01-23T21:31:12Z
dc.date.available2025-01-23T21:31:12Z
dc.date.issued2016
dc.description.abstractThe successive addition of one, two and three equivalents of iodide to [Au-3(CH3N=COCH3)(3)], gives rise to the [Au3In(CH3N=COCH3)(3)] (n = 2, 4, 6) oxidized systems. Such structures have been studied by using scalar relativistic DFT calculations and TD-DFT. Our results demonstrate a stronger ligand-to-metal charge donation, which increases in covalency. The long metal-metal contacts observed through the series result from the similarly population of bonding, non-bonding and slightly anti-bonding combinations of the 6s-Au atomic shells in the [Au-3](n+) core, leading to distances in the range of the sum of their van der Waals radii for all the systems. (C) 2016 Elsevier B.V. All rights reserved.
dc.fuente.origenWOS
dc.identifier.doi10.1016/j.cplett.2016.03.013
dc.identifier.eissn1873-4448
dc.identifier.issn0009-2614
dc.identifier.urihttps://doi.org/10.1016/j.cplett.2016.03.013
dc.identifier.urihttps://repositorio.uc.cl/handle/11534/101467
dc.identifier.wosidWOS:000377203300007
dc.language.isoen
dc.pagina.final38
dc.pagina.inicio34
dc.revistaChemical physics letters
dc.rightsacceso restringido
dc.subject.ods03 Good Health and Well-being
dc.subject.odspa03 Salud y bienestar
dc.titleInsights into metal-ligand and metal-metal interaction in coinage metal triangles. Insights of d<SUP>10</SUP>-d<SUP>10</SUP>, d<SUP>10</SUP>-d<SUP>8</SUP> and d<SUP>8</SUP>-d<SUP>8</SUP> contacts from [Au<sub>3</sub>I<i><sub>n</sub></i>(CH<sub>3</sub>N=COCH<sub>3</sub>)<sub>3</sub>] (<i>n</i>=2, 4, 6) via relativistic DFT calculations
dc.typeartículo
dc.volumen651
sipa.indexWOS
sipa.trazabilidadWOS;2025-01-12
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