Nature 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

DARÍO J. R. DUARTE; GABRIEL J. BURALLI; NÉLIDA M. PERUCHENA

QUíMICA NOVA

SOC BRASILEIRA QUIMICA

Año: 2016 vol. 39 p. 676 - 685

0100-4042

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.