Theoretical study of the aggregation of d(10)-s(2) Au(I)-Tl(I) complexes in extended unsupported chains

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Theoretical study of the aggregation of d(10)-s(2) Au(I)-Tl(I) complexes in extended unsupported chains

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Theoretical study of the aggregation of d(10)-s(2) Au(I)-Tl(I) complexes in extended unsupported chains

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Título: Theoretical study of the aggregation of d(10)-s(2) Au(I)-Tl(I) complexes in extended unsupported chains
Autor: Fernández, Eduardo J.; Laguna, Antonio; López de Luzuriaga, José M.; Monge, Miguel; Mendizábal, Fernando
Resumen: Model compounds are used to study the metallophilic attraction between gold and thallium atoms. Ab initio calculations on dimers and tetramers in different distributions of the minimal units are analyzed. An attraction is found for all models and there is a reasonable agreement between the experimental and theoretical geometries at the HF and MP2 levels.
URI: http://www.captura.uchile.cl/handle/2250/7102
Fecha: 2008-02-28
Cita del item: JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM Volume: 851 Issue: 1-3 Pages: 121-126 Published: FEB 28 2008


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