Theoretical Study of the Arene Ligand Effect on the Structure and Properties of Cr(CO)3(Arene) Complexes (Arene = Benzene, Biphenyl, Triphenly, Tetraphenyl)


Cite item

Full Text

Open Access Open Access
Restricted Access Access granted
Restricted Access Subscription Access

Abstract

In the present research, the impact of the arene ligand on the dipole moment, electronic structure, hyperpolarizability, and frontier orbital energy in Cr(CO)3(arene) complexes (arene = benzene, biphenyl, triphenly, tetraphenyl) is studied by MPW1PW91 quantum chemical computations. The chemical bond nature between the arene ligand and the Cr(CO)3 fragment is demonstrated through the energy decomposition analysis (EDA). The percentage composition of frontier orbitals considering the specified groups of these complexes is obtained to investigate the features of metal–ligand bonds. The internal reorganization energy values are calculated to study the charges mobility. The quadrupole polarization magnitude of the carbonyl carbon atom is calculated as an assessment of the amount of pπ–dπ back donation in Cr–CO bonds. Moreover, the effect of aromatic ring numbers is calculated on the βtot values for these complexes.

About the authors

E. Ardestani

Department of Chemistry, Central Tehran Branch

Email: rezaghiasi1353@yahoo.com
Iran, Islamic Republic of, Tehran

R. Ghiasi

Department of Chemistry, East Tehran Branch

Author for correspondence.
Email: rezaghiasi1353@yahoo.com
Iran, Islamic Republic of, Tehran

J. M. Tabatabai

Department of Chemistry, Central Tehran Branch

Email: rezaghiasi1353@yahoo.com
Iran, Islamic Republic of, Tehran

Supplementary files

Supplementary Files
Action
1. JATS XML

Copyright (c) 2018 Journal of Structural Chemistry