Theoretical study of [Hg3(o-C6F4)3]n · {benzene} (n = 1, 2) complexes
Author
dc.contributor.author
Mendizábal Emaldía, Fernando
Author
dc.contributor.author
Burgos, Darwin
Author
dc.contributor.author
Olea Azar, Claudio
Admission date
dc.date.accessioned
2018-12-20T14:05:56Z
Available date
dc.date.available
2018-12-20T14:05:56Z
Publication date
dc.date.issued
2008
Cita de ítem
dc.identifier.citation
Chemical Physics Letters 463 (2008) 272–277
Identifier
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00092614
Identifier
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10.1016/j.cplett.2008.08.058
Identifier
dc.identifier.uri
https://repositorio.uchile.cl/handle/2250/153820
Abstract
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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 π-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 time-dependent method at PBE level