Record number :
Title of article :
The electron density analysis of Cr(CO)3L complexes (L=benzene and graphyne)
Author/Authors :
Ardestani, Elham Department of Chemistry - Islamic Azad University, Tehran , Ghiasi, Reza Department of Chemistry - Islamic Azad University, Qiam Dasht, Tehran , Motameni Tabatabai, Javad Department of Chemistry - Islamic Azad University, Tehran
Pages :
From page :
To page :
Abstract :
In the present research, the electronic structure and bonding properties of the Cr(CO)3L complexes (L= h6-benzne, h6-garphyne) was studied with MPW1PW91 quantum chemical computations. Quantum theory of atoms in molecules (QTAIM) was applied to elucidate these complexes Cr-CO bonds. The ellipticity (e) and h values of the Cr-CO bonds were calculated. The amount of pp-dp back-donation of Cr-CO bonds were illustrated by calculation of the magnitude of the quadrupole polarization of carbon atoms. Delocalization index values of C-C bonds of the six-member rings was calculated. Percentage composition in terms of the specified groups of frontier orbitals was found in these complexes to the investigation of the feature in metal-ligand bonds. The nature of chemical bond between the p-ring and Cr(CO)3 fragments was demonstrated through energy decomposition analysis (EDA).
Keywords :
Delocalization Index , Ellipticity , Graphyne Complex , Quantum Theory of Atoms In Molecules (QTAIM)
Journal title :
Journal of Nanoanalysis
Serial Year :
Link To Document :