Open AccessTheoretical Study of the Chemical Reactivity of a Series of 2, 3-Dihydro-1H-Perimidine
Author(s) -
Nanou Tiéba Tuo,
Georges Stéphane Dembele,
Dofara Soro,
Fandia Konate,
Konate Bibata,
Charles Guillaume Kodjo,
Nahossé Ziao
Publication year - 2022
Publication title -
international research journal of pure and applied chemistry
Language(s) - English
Resource type - Journals
ISSN - 2231-3443
DOI - 10.9734/irjpac/2022/v23i130451
Subject(s) - chemistry , electronegativity , electrophile , molecular orbital , reactivity (psychology) , computational chemistry , nucleophile , atomic orbital , density functional theory , homo/lumo , molecule , organic chemistry , electron , medicine , physics , alternative medicine , pathology , quantum mechanics , catalysis
This reactivity study was performed on seven molecules of a 2,3-dihydro-1H-perimidine series using density functional theory at the B3LYP / 6-311 G (d, p) level. Calculation of the dipole moment showed that compound 4 is more soluble in aqueous medium. The study of frontier molecular orbitals, in particular the energy gap (ΔE), electronegativity (c), chemical hardness (η) and the electrophilic index (ω) has provided a better overview molecular properties. Thus, the compound 5 with the highest energy gap between the boundary orbitals is the most stable and the least reactive. Analysis of local descriptors and the electrostatic potential map identified nitrogen atoms N26 and N28 as the preferred sites of electrophilic attack and the carbon atom C26 as the preferred site of nucleophilic attack.