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EDA, CDA and QTAIM Investigations in the (para-C5H4X) Ir(PH3)3 Iridabenzene Complexes

  • STRUCTURE OF CHEMICAL COMPOUNDS, QUANTUM CHEMISTRY, SPECTROSCOPY
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Abstract

The structure, electronic properties, and aromaticity of the (para-C5H4X)Ir(PH3)3 iridabenzene complexes (X = NH2, OH, Me, H, F, Cl, CF3, CN, NO2) were illustrated by applying the hybrid density functional MPW1PW91 theory. The electron donor groups (EDG) and electron withdraw groups (EWG) effects on structure, bonding properties, and aromaticity were investigated. The nature of the chemical bond between the [Ir(PH3)3]3+ and [para-C5H4X]3– fragments was investigated with energy decomposition analysis (EDA). Charge decomposition analysis (CDA) and extended charge decomposition analysis (ECDA) were used for study of electron transfer between [Ir(PH3)3]3+ and [para-C5H4X]3– fragments in the studied complexes. The Ir–C, Ir–P and CC bond characters were illustrated through the application of the quantum theory of atoms in molecules analysis (QTAIM). Para-delocalization index (PDI) was used for explanation of the aromaticity of six-membered rings.

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Authors and Affiliations

  1. Department of Chemistry, Faculty of Science, Arak Branch, Islamic Azad University, Arak, Iran

    Gholamreza Ghane Shalmani & Azam Marjani

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

    Reza Ghiasi

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  1. Gholamreza Ghane Shalmani
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  2. Reza Ghiasi
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  3. Azam Marjani
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Correspondence to Reza Ghiasi.

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Gholamreza Ghane Shalmani, Ghiasi, R. & Marjani, A. EDA, CDA and QTAIM Investigations in the (para-C5H4X) Ir(PH3)3 Iridabenzene Complexes. Russ. J. Phys. Chem. B 15 (Suppl 1), S6–S13 (2021). https://doi.org/10.1134/S1990793121090141

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  • DOI: https://doi.org/10.1134/S1990793121090141

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