| Author | dc.contributor.author | Mendizábal Emaldía, Fernando | |
| Author | dc.contributor.author | Burgos, Darwin | es_CL |
| Author | dc.contributor.author | Olea Azar, Claudio | es_CL |
| Admission date | dc.date.accessioned | 2010-01-28T13:10:19Z | |
| Available date | dc.date.available | 2010-01-28T13:10:19Z | |
| Publication date | dc.date.issued | 2008-09 | |
| Cita de ítem | dc.identifier.citation | Chemical Physics Letters, Volume 463, Issues 1-3, 22, Pages 272-277, 2008 | en_US |
| Identifier | dc.identifier.issn | 0009-2614 | |
| Identifier | dc.identifier.uri | https://repositorio.uchile.cl/handle/2250/118995 | |
| Abstract | dc.description.abstract | The electronic structure and spectroscopic properties of [Hg3(o-C6F4)3]n {benzene} (n = 1, 2) were studied
at the HF, MP2 and PBE levels. The interaction between [Hg3(o-C6F4)3] and benzene at the HF and MP2
levels was analyzed. Secondary p-interactions (Hg–benzene) were found to be the main contribution
short-range stability in the [Hg3(o-C6F4)3] {benzene} complex. At the MP2 and PBE levels equilibrium
Hg–C distances of 338.4 and 361.4 pm; and interaction energies of 46.6 and 29.2 kJ/mol were found,
respectively. The absorption spectra of these complexes were calculated by the single excitation timedependent
method at PBE level. | en_US |
| Patrocinador | dc.description.sponsorship | This research was financed by FONDECYT under Project 1060044 (Conicyt-Chile). | en_US |
| Lenguage | dc.language.iso | en | en_US |
| Publisher | dc.publisher | Elsevier B.V. | en_US |
| Título | dc.title | Theoretical study of [Hg3(o-C6F4)3]n {benzene} (n = 1, 2) complexes | en_US |
| Document type | dc.type | Artículo de revista | |
