STUDY OF THE ELECTRONIC STRUCTURE AND QUANTUM CHEMICAL CALCULATIONS OF N,N1-HEXAMETHYLENE BIS-[(AMINOAROYL)UREAS]

Abstract

Currently, in the natural sciences, including chemistry, various computer-chemical programs can be used to comprehensively characterize molecules based on the results of quantum chemical and molecular dynamics calculations. Based on these results, it is possible to predict the properties, reactivity, and, most importantly, the reaction centers of the molecules being studied [1]. It should be noted that quantum chemical and, especially, molecular dynamics calculations have not yet received the widespread application they deserve in organic chemistry and chemical engineering.