Experimental, spectroscopic and theoretical investigation of (+)-(R)-5-[1-(Benzenesulfonamido)-2-phenylethyl]-4-phenethyl-2,4-dihydro-3H-1,2,4-triazole-3-thione

Abstract

In this study, an enantiomerically pure triazole derivative, namely, (+)-(R)-5-[1-(benzenesulfonamido)-2-phenylethyl]-4-phenethyl-2,4-dihydro-3H-1,2,4-triazole-3-thione was successfully synthesized in high yield and characterized by spectroscopic techniques (FT-IR and UV–Vis) and single crystal X-ray diffraction analysis. Hirshfeld surface (HS) analysis revealed the nature of intermolecular contacts, the fingerprint plots, and molecular surface contours. All theoretical computations were calculated using density functional theory (DFT) B3LYP method with the help of 6–311G(d,p) basis set. Chemical activity descriptors were studied for global (HOMO, LUMO, hardness, and softness parameters) and local (MEP, Fukui function, net charges). The stability of the molecule arising from hyper conjugative interactions, charge delocalization was analyzed by using natural bond orbital analysis (NBO) and in the continuation of the study, nonlinear optical properties were examined.