Theoretical study on electronic spectra and interaction in [Au3]-L-[Au3] (L 0 C6F6,Ag+) complexes
| Author | dc.contributor.author | Mendizábal Emaldía, Fernando | |
| Author | dc.contributor.author | Salazar, Richard | es_CL |
| Admission date | dc.date.accessioned | 2014-01-30T15:05:06Z | |
| Available date | dc.date.available | 2014-01-30T15:05:06Z | |
| Publication date | dc.date.issued | 2013 | |
| Cita de ítem | dc.identifier.citation | J Mol Model (2013) 19:1973–1979 | en_US |
| Identifier | dc.identifier.other | DOI 10.1007/s00894-012-1570-5 | |
| Identifier | dc.identifier.uri | https://repositorio.uchile.cl/handle/2250/119741 | |
| General note | dc.description | Artículo de publicación ISI | en_US |
| Abstract | dc.description.abstract | The electronic structure and spectroscopic properties of [Au3(μ-C(OEt) 0 NC6H4CH3)3]n-(C6F6)m and [Au3(μ-C2,N3-bzim)3]n-(Ag+)m were studied at the B3LYP, PBE and TPSS levels. The interaction between the [Au3] cluster and L (C6F6, Ag+) was analyzed. Grimme’s dispersion correction is used for those functionals. Weak π- interactions (Au-C6F6) were found to be the main contribution short-range stability in the models; while in the models with Ag+, an ionic interaction is obtained. The absorption spectra of these models at the PBE level agree with the experimental spectra. | en_US |
| Lenguage | dc.language.iso | en | en_US |
| Publisher | dc.publisher | Springer | en_US |
| Type of license | dc.rights | Attribution-NonCommercial-NoDerivs 3.0 Chile | * |
| Link to License | dc.rights.uri | http://creativecommons.org/licenses/by-nc-nd/3.0/cl/ | * |
| Keywords | dc.subject | Electronic spectra | en_US |
| Título | dc.title | Theoretical study on electronic spectra and interaction in [Au3]-L-[Au3] (L 0 C6F6,Ag+) complexes | en_US |
| Document type | dc.type | Artículo de revista |
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