Open AccessNATURE 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
Author(s) -
Gabriel Jesús Buralli,
Darío Jorge Roberto Duarte,
Nélida María Peruchena
Publication year - 2016
Publication title -
química nova
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.214
H-Index - 73
eISSN - 1678-7064
pISSN - 0100-4042
DOI - 10.5935/0100-4042.20160080
Subject(s) - electron , charge density , topology (electrical circuits) , charge (physics) , atomic physics , function (biology) , laplace operator , metal , physics , chemistry , quantum mechanics , mathematics , combinatorics , organic chemistry , evolutionary biology , biology
The 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 π-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