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

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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.

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Authors and Affiliations

  1. Department of Chemistry, Central Tehran Branch, Islamic Azad University, Tehran, Iran

    E. Ardestani & J. M. Tabatabai

  2. Department of Chemistry, East Tehran Branch, Islamic Azad University, Tehran, Iran

    R. Ghiasi

Authors
  1. E. Ardestani
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  2. R. Ghiasi
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  3. J. M. Tabatabai
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Correspondence to R. Ghiasi.

Additional information

Original Russian Text © 2018 E. Ardestani, R. Ghiasi, J. M. Tabatabai.

Supplementary materials are available for this article at doi 10.1134/S0022476618080048 and are accessible for authorized users.

The text was submitted by the authors in English. Zhurnal Strukturnoi Khimii, Vol. 59, No. 8, pp. 1849–1855, November-December, 2018.

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Ardestani, E., Ghiasi, R. & Tabatabai, J.M. Theoretical Study of the Arene Ligand Effect on the Structure and Properties of Cr(CO)3(Arene) Complexes (Arene = Benzene, Biphenyl, Triphenly, Tetraphenyl). J Struct Chem 59, 1784–1790 (2018). https://doi.org/10.1134/S0022476618080048

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  • DOI: https://doi.org/10.1134/S0022476618080048

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