Study of Reactivity and Molecular Stability by the Density Functional Theory Method on 2,3-Dihydro -1H-Perimidine: Comparative Analysis
Tuo Nanou Tiéba
Laboratoire de Thermodynamique et de Physico-Chimie du Milieu, UFR SFA, Université Nangui Abrogoua 02 BP 801 Abidjan 02, Côte-d’Ivoire.
Soro Doh *
Laboratoire de Thermodynamique et de Physico-Chimie du Milieu, UFR SFA, Université Nangui Abrogoua 02 BP 801 Abidjan 02, Côte-d’Ivoire.
Konate Bibata
Laboratoire de Thermodynamique et de Physico-Chimie du Milieu, UFR SFA, Université Nangui Abrogoua 02 BP 801 Abidjan 02, Côte-d’Ivoire.
Kodjo Charles Guillaume
Laboratoire de Thermodynamique et de Physico-Chimie du Milieu, UFR SFA, Université Nangui Abrogoua 02 BP 801 Abidjan 02, Côte-d’Ivoire.
Yapo Ossey Bernard
Laboratoire Centrale de l’Environnement (LCE), Centre Ivoirien Antipollution (CIAPOL) 20 BP 650 Abidjan 20, Côte d’Ivoire.
Ziao Nahossé
Laboratoire de Thermodynamique et de Physico-Chimie du Milieu, UFR SFA, Université Nangui Abrogoua 02 BP 801 Abidjan 02, Côte-d’Ivoire.
*Author to whom correspondence should be addressed.
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.
Keywords: Substituted 2,3-dihydro- 1H- perimidine, DFT, dual descriptor, NPA charges