Theoretical Modeling of the Structure of N-[2-[(Hydroxyalkylimino)Methyl]Phenyl]-4-Methylbenzene-Sulfamides and Their Mono- and Binuclear Copper(II) Complexes

Abstract

The paper presents a theoretical DFT UB3LYP/6-311++G(d,p) modeling of the structure and magnetic properties of Cu(II) coordination compounds with tridentate Schiff bases derived from 2-tosylaminobenzaldehyde and amino alcohols. It is shown that the elongation of the aliphatic chain in the amine part of ligand systems prevents the formation of binuclear metal-chelate structures. At the same time, mononuclear bis-chelate complexes, as well as mono-adducts containing a coordinated solvent molecule and a tridentate azomethine compound, are formed regardless of the number of methylene units.