The electron density analysis of Cr(CO)3L complexes (L=benzene and graphyne)

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).