Computational Studies of Copper(II) Complexes Derived from N-Cyclohexyl-3-methoxysalicylideneimine and N-Cyclohexyl-3-ethoxysalicylideneimine
Elizaveta V. Panova, Damir A. Safin
Abstract
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.