Theoretical study of electronic spectra of [Pt3(μ‐CO)3(CO)3] (n = 3–5) complexes |
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| Authors: | Fernando Mendizabal Darwin Burgos Claudio Olea‐Azar |
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| Affiliation: | 1. Departamento de Química, Facultad de Ciencias, Universidad de Chile, Casilla 653, Santiago, Chile;2. Departamento de Química Inorgánica y Analítica, Facultad de Ciencias Químicas y Farmacéuticas, Universidad de Chile, Casilla 233, Santiago 1, Chile |
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| Abstract: | The platinum‐platinum attraction and the spectroscopic properties of [Pt3(μ‐CO)3(CO)3] (n = 3–5) were studied at the PBE level. Theoretical calculations are in agreement with experimental geometries. The absorption spectra of these platinum complexes were calculated by the single excitation time‐dependent (TD) density functional method. All complexes showed MLCT transitions interrelated with the intertriangular complexes. The values obtained at the PBE level are in agreement with the experimental color range. © 2008 Wiley Periodicals, Inc. Int J Quantum Chem, 2009 |
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| Keywords: | heavy atoms electronic spectra time‐dependent |
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