Theoretical Analysis and Molecular Orbital studies of Sulfonamides Products with N-Alkylation and O-alkylation

In this comprehensive study, theoretical investigation was carried out on sulfonamides products with N-alkylation and O-alkylation 1-4 using DFT/B3LYP method with 6-31G (d,p) basis set. The optimized geometrical parameters were calculated by means of density functional theory. Information about size, shape, charge density distribution and site of chemical reactivity of the molecules 1-4 has been obtained by mapping electron density iso-surface with electrostatic potential surface. The lowering in the HOMO and LUMO energy gap for compound 3 explains the eventual charge transfer interactions that take place within the molecule. The chemical reactivity parameters (chemical hardness and softness, electronegativity, chemical potential and electrophilicity index) were discussed clearly and results show that compound 3 is the most reactive. Mulliken population analysis of atomic charges is also computed and interpreted. A detailed molecular picture of the title compounds and there interactions were obtained from NBO analysis. Nonlinear optical NLO behavior of the examined molecule was investigated by the determination of the electric dipole moment µ, the polarizability α and the hyperpolarizability β.