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Theoretical study of the aggregation of d(10)-s(2) Au(I)-Tl(I) complexes in extended unsupported chains
Abstract
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. © 2007 Elsevier B.V. All rights reserved.
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| Título según WOS: | Theoretical study of the aggregation of d(10)-s(2) Au(I)-Tl(I) complexes in extended unsupported chains |
| Título según SCOPUS: | Theoretical study of the aggregation of d10-s2 Au(I)-Tl(I) complexes in extended unsupported chains |
| Título de la Revista: | JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM |
| Volumen: | 851 |
| Número: | 01-mar |
| Editorial: | ELSEVIER SCIENCE BV |
| Fecha de publicación: | 2008 |
| Página de inicio: | 121 |
| Página final: | 126 |
| Idioma: | English |
| URL: | http://linkinghub.elsevier.com/retrieve/pii/S0166128007007014 |
| DOI: |
10.1016/j.theochem.2007.11.004 |
| Notas: | ISI, SCOPUS |