Study of Reactivity and Molecular Stability by the Density Functional Theory Method on 2,3-Dihydro -1H-Perimidine: Comparative Analysis

Abstract

Numerous studies have been carried out on the structure of 2,3-dihydro-1H-perimidine substituted as compounds with various biological activities. Researchers have found that these compounds exhibit characteristics potentially useful in medicinal chemistry research and have many therapeutic applications. In this work, we carried out a study using descriptors of the conceptual DFT in order to determine the atoms responsible for the chelation of certain metals (zinc, copper, iron ...) in order to propose new stable molecules complexed with these metals. Calculations were performed to determine the local reactivity of substituted 2,3-dihydro-1H-perimidine using Fukui functions by the Natural Population Analysis method. Overall parameters were also determined to predict the relative stability and reactivity of substituted 2,3-dihydro-1H-perimidine. This work was carried out at the calculation level B3LYP / 6-311G (d, p). Compound 2 with an energy difference from the frontier orbitals of ΔEgap = 4.031 eV is the most polarizable. Also, the study of frontier orbitals locates HOMO on the function of substituted 2,3-dihydro-1H-perimidine. Analysis of local reactivity indices as well as of the dual descriptor revealed that nitrogen N17 and N19 are the most favorable sites for electrophilic attack.