Artículo
Lobayan, R.M.; Bochicchio, R.C.; Pérez del Valle, C. "Depicting electronic distributions from accurate computational first principles: On the relationship between the complex patterns of bonding interaction and the back-donation phenomenon" (2016) International Journal of Quantum Chemistry. 116(24):1851-1861
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Abstract:
A detailed theoretical description of metal–ligand interactions in the case of the simple isoelectronic transition metal series Ni, Cu+, Zn2 and one C2H4 ligand is presented. This task is performed in terms of the local and nonlocal topology-based formalisms of the electronic density and its decomposition into paired and unpaired contributions. The analysis is mainly focused on the nature of the carbon–metal interactions under the traditional chemical back-donation phenomena and the relationship with the existence of two-electron three-center (2e-3c) complex patterns of bonding, that is, 2e-3c atomic interactions. For these simple prototypical systems, which seem to be adequate examples to describe the topologic features of such electron distribution in terms of the density point of view, both phenomena, that is, the back-donation and the 2e-3c interactions, are mutually exclusive. © 2016 Wiley Periodicals, Inc.
Registro:
| Documento: | Artículo |
| Título: | Depicting electronic distributions from accurate computational first principles: On the relationship between the complex patterns of bonding interaction and the back-donation phenomenon |
| Autor: | Lobayan, R.M.; Bochicchio, R.C.; Pérez del Valle, C. |
| Filiación: | Departamento de Física, Facultad de Ciencias Exactas, Naturales y Agrimensura Universidad Nacional del Nordeste, Corrientes, 3400, Argentina Departamento de Física, Facultad de Ciencias Exactas y Naturales, Universidad de Buenos Aires and IFIBA, CONICET, Ciudad Universitaria, Buenos Aires, 1428, Argentina Département de Chimie Moléculaire, Université Grenoble Alpes, Grenoble Cedex, Grenoble F-38000, France |
| Palabras clave: | back-donation; complex patterns of bonding; electronic density; electronic distribution; topology; Carbon; Chemical analysis; Ethylene; Ligands; Topology; Transition metals; Atomic interactions; Back donation; Bonding interactions; Complex pattern; Electron distributions; Electronic density; Electronic distribution; Metal-ligand interactions; Chemical bonds |
| Año: | 2016 |
| Volumen: | 116 |
| Número: | 24 |
| Página de inicio: | 1851 |
| Página de fin: | 1861 |
| DOI: | http://dx.doi.org/10.1002/qua.25285 |
| Título revista: | International Journal of Quantum Chemistry |
| Título revista abreviado: | Int J Quantum Chem |
| ISSN: | 00207608 |
| CODEN: | IJQCB |
| Registro: | https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00207608_v116_n24_p1851_Lobayan |
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Citas:
---------- APA ----------
Lobayan, R.M., Bochicchio, R.C. & Pérez del Valle, C. (2016) . Depicting electronic distributions from accurate computational first principles: On the relationship between the complex patterns of bonding interaction and the back-donation phenomenon. International Journal of Quantum Chemistry, 116(24), 1851-1861.http://dx.doi.org/10.1002/qua.25285
---------- CHICAGO ----------
Lobayan, R.M., Bochicchio, R.C., Pérez del Valle, C. "Depicting electronic distributions from accurate computational first principles: On the relationship between the complex patterns of bonding interaction and the back-donation phenomenon" . International Journal of Quantum Chemistry 116, no. 24 (2016) : 1851-1861.http://dx.doi.org/10.1002/qua.25285
---------- MLA ----------
Lobayan, R.M., Bochicchio, R.C., Pérez del Valle, C. "Depicting electronic distributions from accurate computational first principles: On the relationship between the complex patterns of bonding interaction and the back-donation phenomenon" . International Journal of Quantum Chemistry, vol. 116, no. 24, 2016, pp. 1851-1861.http://dx.doi.org/10.1002/qua.25285
---------- VANCOUVER ----------
Lobayan, R.M., Bochicchio, R.C., Pérez del Valle, C. Depicting electronic distributions from accurate computational first principles: On the relationship between the complex patterns of bonding interaction and the back-donation phenomenon. Int J Quantum Chem. 2016;116(24):1851-1861.http://dx.doi.org/10.1002/qua.25285
