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Stability, Electronic and Optical Properties of Irida-Naphthalene and Irida-Azulene: A Computational Investigation

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Abstract

In this work, computational investigation of the stability, structural and electronic properties of irida-naphthalene and irida-azulene molecules were reported. Frontier orbitals energy values were used to computation of hardness, electrophilicity and electrophilicity values of the compounds. Variations of Ir–C and Ir–P bond distances of the studied molecules were illustrated with quantum theory of atoms in molecules (QTAIM) and intrinsic bond strength index (IBSI). Static isotropic and frequency-dependent polarizability values of these molecules were computed. The non-linear optical (NLO) behavior of these complexes studied by calculation of Static and frequency-dependent first hyperpolarizability values of the molecules. Electron density values at ring critical point (RCP) were used for studying of aromaticity in these complexes.

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Authors and Affiliations

  1. Department of Chemistry, East Tehran Branch, Islamic Azad University, Qiam Dasht, Tehran, Iran

    Reza Ghiasi

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

    Maryam Rahimi

  3. School of Polymer Science and Polymer Engineering, the University Akron, Akron, OH, USA

    Asal Yousefi Siavoshani

Authors
  1. Reza Ghiasi
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  2. Maryam Rahimi
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  3. Asal Yousefi Siavoshani
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Contributions

R. Ghiasi: supervision, conceptualization, data curation, investigation, formal analysis; M. Rahimi: methodology, data curation, writing, review, and editing; Asal Yousefi Siavoshani: methodology, writing, review, and editing.

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Correspondence to Reza Ghiasi.

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Ghiasi, R., Rahimi, M. & Siavoshani, A.Y. Stability, Electronic and Optical Properties of Irida-Naphthalene and Irida-Azulene: A Computational Investigation. Russ. J. Phys. Chem. 97, 2189–2197 (2023). https://doi.org/10.1134/S0036024423100187

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  • DOI: https://doi.org/10.1134/S0036024423100187

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