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Author | dc.contributor.author | David, Jorge | |
Author | dc.contributor.author | Mendizábal Emaldía, Fernando | |
Author | dc.contributor.author | Arratia Pérez, Ramiro | |
Admission date | dc.date.accessioned | 2018-12-20T14:06:44Z | |
Available date | dc.date.available | 2018-12-20T14:06:44Z | |
Publication date | dc.date.issued | 2006 | |
Cita de ítem | dc.identifier.citation | Chemical Physics Letters, Volumen 422, Issue 1-3, 2018, Pages 89-94 | |
Identifier | dc.identifier.issn | 00092614 | |
Identifier | dc.identifier.other | 10.1016/j.cplett.2006.02.052 | |
Identifier | dc.identifier.uri | https://repositorio.uchile.cl/handle/2250/153974 | |
Abstract | dc.description.abstract | We report scalar and four component relativistic density functional calculations on octacyanorhenate [Re(CN)8]2- and [Re(CN)8]3- complexes. The relativistic calculations predict that the molecular g-tensor of the paramagnetic [Re(CN)8]2- complex is isotropic. The calculated optical electronic transitions for both complexes with a polarizable continuum model using a time dependent density functional (TDDFT)/B3LYP formalism suggest that the [Re(CN)8]3- complex may distort towards dodecahedral geometry in solution. The electronic excitations of LMCT type of [Re(CN)8]2- are displaced at very high wavelengths with significant oscillator strength values which is characteristic of Re compounds having luminescent behaviour. Thus, our calculations predict that [Re(CN)8]2- could be luminescent. © 2006 Elsevier B.V. All rights reserved. | |
Lenguage | dc.language.iso | en | |
Publisher | dc.publisher | Elsevier | |
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/ | |
Source | dc.source | Chemical Physics Letters | |
Keywords | dc.subject | Physics and Astronomy (all) | |
Keywords | dc.subject | Physical and Theoretical Chemistry | |
Título | dc.title | Electronic structure and molecular properties of the octacyanorhenate [Re(CN)8]3- and [Re(CN)8]2- complexes | |
Document type | dc.type | Artículo de revista | |
Cataloguer | uchile.catalogador | SCOPUS | |
Indexation | uchile.index | Artículo de publicación SCOPUS | |
uchile.cosecha | uchile.cosecha | SI | |
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