Depicting electronic distributions from accurate computational first principles: On the relationship between the complex patterns of bonding interaction and the back-donation pheno...

Authors
Lobayan, Rosana Maria; Bochicchio, Roberto Carlos; Pérez del Valle, Carlos
Publication Year
2016
Language
English
Format
article
Status
Published version
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.
Fil: Lobayan, Rosana Maria. Universidad Nacional del Nordeste; Argentina
Fil: Bochicchio, Roberto Carlos. Universidad de Buenos Aires. Facultad de Ciencias Exactas. Departamento de Ecología, Genética y Evolución. Buenos Aires; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Ciudad Universitaria. Instituto de Física de Buenos Aires. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Instituto de Física de Buenos Aires; Argentina
Fil: Pérez del Valle, Carlos. Universite Grenoble Alpes; Francia
Subject
BACK-DONATION
COMPLEX PATTERNS OF BONDING
ELECTRONIC DENSITY
ELECTRONIC DISTRIBUTION
TOPOLOGY
Astronomía
Ciencias Físicas
CIENCIAS NATURALES Y EXACTAS
Access level
Restricted access
License
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
Repository
CONICET Digital (CONICET)
Institution
Consejo Nacional de Investigaciones Científicas y Técnicas
OAI Identifier
oai:ri.conicet.gov.ar:11336/48960