Theoretical study of [Hg3(o-C6F4)3]n {benzene} (n = 1, 2) complexes

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Theoretical study of [Hg3(o-C6F4)3]n {benzene} (n = 1, 2) complexes

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Theoretical study of [Hg3(o-C6F4)3]n {benzene} (n = 1, 2) complexes

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Título: Theoretical study of [Hg3(o-C6F4)3]n {benzene} (n = 1, 2) complexes
Autor: Mendizábal, Fernando; Burgos, Darwin; Olea Azar, Claudio
Resumen: 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.
URI: http://www.captura.uchile.cl/handle/2250/7491
Fecha: 2008-09
Cita del item: Chemical Physics Letters, Volume 463, Issues 1-3, 22, Pages 272-277, 2008


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