Computational Study of Structural, Molecular Orbitals, Optical and Thermodynamic Parameters of Thiophene Sulfonamide Derivatives

Thiophene and sulfonamide derivatives serve as biologically active compounds, used for the manufacture of large numbers new drugs. In this study, 11 selected thiophene were computed their geometric parameters, such hyperpolarizability, chemical hardness (ƞ), electronic potential (μ), electrophilicity index (ω), ionization (I), electron affinity (A). addition, FT-IR UV-Vis spectra also simulated through theoretical calculations. The geometrical parameters vibrational frequencies with assignments strongly resemble experimentally calculated values. Besides, frontier molecular orbitals determined various intramolecular interactions that are responsible stability compounds. isodensity surfaces (FMOs) same pattern in most but some compounds disturbed due to presence highly electronegative hetero-atoms. series 3 shows highest HOMO–LUMO energy gap lowest which leads stable compound less response nonlinear optical (NLO), while 7 a high NLO response. All have extended three-dimensional p-electronic delocalization plays an important role studying responses.