Theoretical Study of the Arene Ligand Effect on the Structure and Properties of Cr(CO)3(Arene) Complexes (Arene = Benzene, Biphenyl, Triphenly, Tetraphenyl)
- Authors: Ardestani E.1, Ghiasi R.2, Tabatabai J.M.1
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Affiliations:
- Department of Chemistry, Central Tehran Branch
- Department of Chemistry, East Tehran Branch
- Issue: Vol 59, No 8 (2018)
- Pages: 1784-1790
- Section: Article
- URL: https://journals.rcsi.science/0022-4766/article/view/161794
- DOI: https://doi.org/10.1134/S0022476618080048
- ID: 161794
Cite item
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
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