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

Subject Areas : Journal of Nanoanalysis

Elham Ardestani ¹ , Reza Ghiasi ² , Javad Motameni Tabatabai ³

1 - Department of Chemistry, Central Tehran Branch, Islamic Azad University, Tehran, Iran
2 - Department of Chemistry, East Tehran Branch, Islamic Azad University, Qiam Dasht, Tehran, Iran
3 - Department of Chemistry, Central Tehran Branch, Islamic Azad University, Tehran, Iran

Received: 2019-09-28 Accepted : 2019-09-28 Published : 2019-09-01

Keywords: Graphyne Complex, Quantum Theory of Atoms In Molecules (QTAIM), Ellipticity, Delocalization Index,

Abstract :

h6-benzne, h6-garphyne) was studied with MPW1PW91 quantum chemical computations. Quantumtheory of atoms in molecules (QTAIM) was applied to elucidate these complexes Cr-CO bonds. Theellipticity (e) and h values of the Cr-CO bonds were calculated. The amount of pp-dp back-donation ofCr-CO bonds were illustrated by calculation of the magnitude of the quadrupole polarization of carbonatoms. Delocalization index values of C-C bonds of the six-member rings was calculated. Percentagecomposition in terms of the specified groups of frontier orbitals was found in these complexes to theinvestigation of the feature in metal-ligand bonds. The nature of chemical bond between the p-ring andCr(CO)3 fragments was demonstrated through energy decomposition analysis (EDA).