TY - JOUR

T1 - Computational Studies of Copper(II) Complexes Derived from N-Cyclohexyl-3-methoxysalicylideneimine and N-Cyclohexyl-3-ethoxysalicylideneimine

AU - Panova, E.

AU - Safin, D.

N1 - This work was partially carried out using the resources of the Research Resource Center \u201CNatural Resource Management and Physico-Chemical Research\u201D (University of Tyumen).

PY - 2024

Y1 - 2024

N2 - 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. © Pleiades Publishing, Ltd. 2024.

AB - 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. © Pleiades Publishing, Ltd. 2024.

UR - http://www.scopus.com/inward/record.url?partnerID=8YFLogxK&scp=85193465484

U2 - 10.1134/S1070363224030216

DO - 10.1134/S1070363224030216

M3 - Article

VL - 94

SP - 703

EP - 710

JO - Russian Journal of General Chemistry

JF - Russian Journal of General Chemistry

SN - 1070-3632

IS - 3

ER -