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Computational Studies of Copper(II) Complexes Derived from N-Cyclohexyl-3-methoxysalicylideneimine and N-Cyclohexyl-3-ethoxysalicylideneimine

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Abstract

Copper(II) complexes [Cu(LI)2] and [Cu(LII)2] (HLI = N-cyclohexyl-3-methoxysalicylideneimine, HLII = N-cyclohexyl-3-ethoxysalicylideneimine) were investigated using computational methods. It was previously found that [Cu(LI)2] is a planar molecule with two cyclohexyl groups oriented on the opposite sites of the planar part of the molecule, whereas complex [Cu(LII)2] is a bent molecule with two cyclohexyl groups oriented on the convex part of the molecule. Global reactivity descriptors, nonlinear optical properties and molecular electrostatic potential surfaces were computed for both structures. It was revealed that the molecular electrostatic potential surface of [Cu(LI)2] is symmetric due to a centrosymmetric structure of the complex, whereas for [Cu(LII)2], due to a bent structure, the same surface differs significantly for the convex and concave parts. Nucleophilic and electrophilic centers were also identified. Besides, potential anti-corrosion properties of both complexes were estimated for a series of metals. The evaluation of corrosion inhibitory properties of the complexes showed that the most efficient electron charge transfer was established for Ni and Co.

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ACKNOWLEDGMENTS

This work was partially carried out using the resources of the Research Resource Center “Natural Resource Management and Physico-Chemical Research” (University of Tyumen).

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This work was supported by ongoing institutional funding. No additional grants to carry out or direct this particular research were obtained.

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Authors and Affiliations

  1. University of Tyumen, 625003, Tyumen, Russia

    E. V. Panova & D. A. Safin

  2. Scientific and Educational and Innovation Center for Chemical and Pharmaceutical Technologies, Ural Federal University named after the First President of Russia B.N. Yeltsin, 620002, Yekaterinburg, Russia

    D. A. Safin

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  1. E. V. Panova
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Panova, E.V., Safin, D.A. Computational Studies of Copper(II) Complexes Derived from N-Cyclohexyl-3-methoxysalicylideneimine and N-Cyclohexyl-3-ethoxysalicylideneimine. Russ J Gen Chem 94, 703–710 (2024). https://doi.org/10.1134/S1070363224030216

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