Quantum chemical and IR spectroscopic study of urea, acetamide compounds with hydrochloric and fluorinated containing complex acids and nickel salts

Abstract

Synthesis of new coordination compounds based on d-metal salts with protonated amides, study of their structure, physical and chemical properties, regularities of formation and their identification are becoming systematic. The quantum-chemical and IR spectroscopic characteristics of compounds of urea, acetamide with hydrochloric and fluorine-containingcomplex acids and nickel salts are considered in the article. Protonation of amides by the oxygen atom of the carbonyl group was proved on the basis of IR spectra. Nickel ions form a coordination bond with the oxygen of the non-protonated urea molecule, and in case of its absence with the nitrogen atom of the amino group, which is confirmed by quantum-chemical calculations. Using the quantum chemical method using the PM3 program, interatomic distances, bond angles, charges and atomic coordinates of some coordination compounds were calculated. It is energetically and geometrically more advantageous for nickel complexes to form a distorted octahedral structure whose ligands are urea, protonated urea and acid anions. The established regularities of component interactions, solubility results, as well as physicochemical properties and structure of the obtained compounds based on d-metals with protonated amides are the theoretical basis, their reference material, and will be used by specialists in the field of chemistry of coordination compounds.