QUANTUM CHEMICAL STUDY OF COMPLEXES OF 1,3,5-TRIS-(β-OXYETHYL) HEXAHYDRO-S-TRIAZINE WITH Cu(II) CATION
CENTRAL ASIAN JOURNAL OF MEDICAL AND NATURAL SCIENCE, 4 (6):
491-500 (December 2023)Abstract
Quantum chemical calculations were carried out for the most stable conformational structure of the supramolecular chelate complex formed by the Cu2+ cation and 1,3,5-tris-(β-hydroxyethyl)hexahydro-s-triazine L-ligand. Calculation of the charge density distribution in a molecule from the optimized structure of organometallic complexes is based on semi-empirical (PM3), electrostatic potential, reactivity descriptors, stable energy values, density functional theory (DFT), Monti Carlo algorithm and the B3LYP/6-31G* basic set * considered supporting Plamini. Values for the HUMO and LUMO levels were obtained to facilitate access to molecular orbital energy calculations. Hirschfeld surface analysis was also performed to study the intermolecular interactions in the supramolecular complex formed by the Cu2+ cation and 1,3,5-tris-(β-hydroxyethyl)hexahydro-S-triazine.