NATURE OF Mδ+···δ+C-Oδ- INTERACTIONS IN METAL CARBONYLS. AN ELECTRONIC STUDY BASED ON THE TOPOLOGY OF THE ELECTRON CHARGE DENSITY DISTRIBUTION AND ITS LAPLACIAN FUNCTION
| Autor: | Buralli,Gabriel J., Duarte,Darío J. R., Peruchena,Nélida M. |
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| Jazyk: | angličtina |
| Rok vydání: | 2016 |
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| Zdroj: | Química Nova, Vol 39, Iss 6, Pp 676-685 (2016) Química Nova, 2016, vol. 39, no. 6, p. 676-685. Repositorio Institucional de la Universidad Nacional del Nordeste (UNNE) Universidad Nacional del Nordeste instacron:UNNE Química Nova, Volume: 39, Issue: 6, Pages: 676-685, Published: JUL 2016 Química Nova v.39 n.6 2016 Química Nova Sociedade Brasileira de Química (SBQ) instacron:SBQ |
| ISSN: | 1678-7064 |
| Popis: | Fil: Buralli, Gabriel J. Universidad Nacional del Nordeste. Facultad de Ciencias Exactas y Naturales y Agrimensura; Argentina. Fil: Duarte, Darío J. R. Universidad Nacional del Nordeste. Facultad de Ciencias Exactas y Naturales y Agrimensura; Argentina. Fil: Peruchena, Nélida María. Universidad Nacional del Nordeste. Facultad de Ciencias Exactas y Naturales y Agrimensura; Argentina. nature of the metal–ligand interactions, in the [Ti(CO)6]2-, [V(CO)6]-, [Cr(CO)6], [Mn(CO)6]+, [Fe(CO)6]2+ and [Co(CO)6]3+ complexes has been studied by means of topological analyses of the electron charge density, using the Quantum Theory of Atoms in Molecules (QTAIM) and Electron Function Localization (ELF). The calculations were made using B3LYP method with the 6–311++G(2d,2p) basis set. The results show that the charge transferences (both σ-donation and p-backbonding) and the electrostatic interaction between the lone pair of C atom of the CO molecule and nucleus of the metal species play a key role in stabilizing of these metal complexes. Finally, we have found QTAIM parameters that explaining the nature of the Mδ+···δ+C–Oδ- interactions in metal carbonyls. |
| Databáze: | OpenAIRE |
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