Theoretical Study of the Chemical Reactivity of Five Schiff Bases Derived From Dapsone by the DFT Method

Abstract

This theoretical study of chemical reactivity was conducted using the method of the Density Functional Theory (DFT), with B3LYP/6-311G (d, p) as calculation level. A series of five (05) Schiff bases derived from 4.4 '-diaminodiphenylsulfone (Dapsone) was concerned and allowed to predict the chemical reactivity of these compounds. Molecular geometries and electronic properties such as the energies of the frontier molecular orbitals (HOMO and LUMO), ionization potential (I), and electron affinity (A) were examined to obtain a better overview of the molecular properties. Thus compound 4, whose energy gap between the frontier orbitals (HOMO and LUMO) is ΔEgap = 3.910 eV appears to be the most polarizable. It is the most reactive with the lowest kinetic stability compared to all the studied molecules. The values of the global reactivity descriptors confirmed the great chemical reactivity of the compound 4. Local indices of reactivity and dual descriptors were calculated to indicate the probable sites of Electrophilic and nucleophilic attacks of the various studied compounds.