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Depicting electronic distributions from accurate computational first principles: On the relationship between the complex patterns of bonding interaction and the back‐donation phenomenon
Author(s) -
Lobayan Rosana M.,
Bochicchio Roberto C.,
Pérez del Valle Carlos
Publication year - 2016
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.25285
Subject(s) - rotation formalisms in three dimensions , simple (philosophy) , electron density , unpaired electron , chemical physics , electron configuration , statistical physics , point (geometry) , topology (electrical circuits) , computational chemistry , chemistry , computer science , electron , theoretical physics , mathematics , physics , epistemology , quantum mechanics , combinatorics , geometry , philosophy
A detailed theoretical description of metal–ligand interactions in the case of the simple isoelectronic transition metal seriesNi , Cu +, Zn 2 +and oneC 2H 4ligand 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.