Depicting electronic distributions from accurate computational first principles: On the relationship between the complex patterns of bonding interaction and the back-donation phenomenon
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 decompo...
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| Acceso en línea: | http://hdl.handle.net/20.500.12110/paper_00207608_v116_n24_p1851_Lobayan |
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todo:paper_00207608_v116_n24_p1851_Lobayan2023-10-03T14:18:44Z Depicting electronic distributions from accurate computational first principles: On the relationship between the complex patterns of bonding interaction and the back-donation phenomenon Lobayan, R.M. Bochicchio, R.C. Pérez del Valle, C. 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 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. Fil:Bochicchio, R.C. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. JOUR info:eu-repo/semantics/openAccess http://creativecommons.org/licenses/by/2.5/ar http://hdl.handle.net/20.500.12110/paper_00207608_v116_n24_p1851_Lobayan |
| institution |
Universidad de Buenos Aires |
| institution_str |
I-28 |
| repository_str |
R-134 |
| collection |
Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) |
| topic |
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 |
| spellingShingle |
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 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 |
| topic_facet |
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 |
| description |
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. |
| format |
JOUR |
| author |
Lobayan, R.M. Bochicchio, R.C. Pérez del Valle, C. |
| author_facet |
Lobayan, R.M. Bochicchio, R.C. Pérez del Valle, C. |
| author_sort |
Lobayan, R.M. |
| title |
Depicting electronic distributions from accurate computational first principles: On the relationship between the complex patterns of bonding interaction and the back-donation phenomenon |
| title_short |
Depicting electronic distributions from accurate computational first principles: On the relationship between the complex patterns of bonding interaction and the back-donation phenomenon |
| title_full |
Depicting electronic distributions from accurate computational first principles: On the relationship between the complex patterns of bonding interaction and the back-donation phenomenon |
| title_fullStr |
Depicting electronic distributions from accurate computational first principles: On the relationship between the complex patterns of bonding interaction and the back-donation phenomenon |
| title_full_unstemmed |
Depicting electronic distributions from accurate computational first principles: On the relationship between the complex patterns of bonding interaction and the back-donation phenomenon |
| title_sort |
depicting electronic distributions from accurate computational first principles: on the relationship between the complex patterns of bonding interaction and the back-donation phenomenon |
| url |
http://hdl.handle.net/20.500.12110/paper_00207608_v116_n24_p1851_Lobayan |
| work_keys_str_mv |
AT lobayanrm depictingelectronicdistributionsfromaccuratecomputationalfirstprinciplesontherelationshipbetweenthecomplexpatternsofbondinginteractionandthebackdonationphenomenon AT bochicchiorc depictingelectronicdistributionsfromaccuratecomputationalfirstprinciplesontherelationshipbetweenthecomplexpatternsofbondinginteractionandthebackdonationphenomenon AT perezdelvallec depictingelectronicdistributionsfromaccuratecomputationalfirstprinciplesontherelationshipbetweenthecomplexpatternsofbondinginteractionandthebackdonationphenomenon |
| _version_ |
1807318730159423488 |