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Solvent Effect on the Nonlinear Optical Property in Cr(CO)3L Complexes (L = η6-Benzene and η6-Graphene): A Theoretical Study

  • STRUCTURE OF CHEMICAL COMPOUNDS, QUANTUM CHEMISTRY, SPECTROSCOPY
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Abstract

The present research, Cr(CO)3L complexes (L = η6-Benzene and η6-Graphene) were optimized at the B3LYP*/LANL2DZ level of theory. Stability of two isomers of Cr(CO)3 (η6-Graphene) complex was compared. Dipole moment, isotropic polarizability (αiso), first hyperpolarizability (βtot) and second hyperpolarizability (γ) parameters of the studied complexes were computed. The impact of solvent on these parameters were investigated using polarizable continuum model (PCM). Correlation of the nonlinear optical (NLO) properties with Onsager function, McRae function (FMcRae(ε)) and Suppan function (FSuppan(ε)) were illustrated. Frequency-dependent of the polarizability, first hyperpolarizability and second hyperpolarizability parameters were explored.

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Authors and Affiliations

  1. Department of Chemistry, Faculty of science, East Tehran Branch, Islamic Azad University, Tehran, Iran

    R. Ghiasi

  2. Department of chemistry, faculty of science, Arak Branch, Islamic Azad University, Arak, Iran

    M. Rahimi

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  1. R. Ghiasi
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Ghiasi, R., Rahimi, M. Solvent Effect on the Nonlinear Optical Property in Cr(CO)3L Complexes (L = η6-Benzene and η6-Graphene): A Theoretical Study. Russ. J. Phys. Chem. B 17, 27–35 (2023). https://doi.org/10.1134/S1990793123010207

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