This study represents an integral approach towards understanding the electronic and structural aspects of a serie of 1,4,3,5-oxathiadiazepane 4,4-dioxides derived of proline. The molecular geometry, highest occupied molecular orbital (HOMO)-lowest unoccupied molecular orbital (LUMO) energy gaps were calculated using DFT (B3LYP) method using 6-31G (d,p) basis set. From the optimized geometry of the molecule, molecular electrostatic potential (MEP) distribution, frontier molecular orbitals (FMOs) of the title compound have been calculated in the ground state theoretically. The dipole moment (μ), polarizability (α), anisotropy polarizability (Δα) and first order hyperpolarizability (β) of oxathiadiazepane 4,4-dioxides have been discussed. The stability and charge delocalization of the molecule was studied by Natural Bond Orbital (NBO) analysis. The reactivity of molecule using various descriptors such as Fukui functions, local softness, electrophilicity, electronegativity, Hardness, HOMO-LUMO gap are calculated and discussed. Finally, Fukui function analyses on atomic charges, electrophilic and nucleophilic descriptors of the title molecules have been calculated.
