Structural, spectroscopic and nonlinear optical properties of sulfonamide derivatives; experimental and theoretical study

Nonlinear optical (NLO) materials have broad range applications in the field of optoelectronic devices. Nowadays great interest has been developed for synthesizing the compounds having high NLO response. Herein we are reporting the structural, spectroscopic and NLO properties of two, structurally simple sulfonamide derivatives. Both compounds are synthesized in respectable yields, characterized by using NMR (¹H and ¹³C), FT-IR and UV–vis spectroscopic techniques. X-ray diffraction analysis confirmed the final structures. Density functional theory (DFT) at B3LYP/6-31G(d,p) method are performed for validation of experimental data (X-ray as well as spectroscopic data). Absorption studies of both compounds are performed by using TD-DFT method. Coefficients of the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO) of both compounds reflect the high stability. First hyperpolarizability (β_o), polarizability (α_o) and dipole moment (μ) analyses calculated at LC-BLYP method revealed that both derivatives have reasonable nonlinear optical (NLO) response. The static, dc-Kerr effect and electric field-induced second harmonic generation (ESHG) hyperpolarizability co-efficient are also studied for refractive index (n₂) calculation of both sulfonamides, to further observe their NLO response.