Abstract
The current research presents the synthesis of novel salicylaldehyde thiosemicarbazones (1–6) and their spectroscopic characterization employing UV–visible, Fourier transform infrared spectroscopy, and NMR techniques. Experimental results are compared and validated with the results obtained theoretically by employing density functional theory at the M06 level with the 6-311G (d,p) basis set. Further, various parameters [natural bond orbital (NBO)], linear and nonlinear optical (NLO) properties, and global reactivity parameters (GRPs) are computationally calculated. The NBO approach has confirmed the stability of compounds on account of charge delocalization and hyper conjugative interaction network. Frontier molecular orbital analysis has explained the charge transfer and chemical reactivity capability, while GRPs have led to the analysis of kinetic stability of the studied molecules. Further, the probability of being NLO-active has been theoretically proved by the HOMO/LUMO energy difference (4.133–4.186 eV) and β values (192.778–501.709 a.u). These findings suggest that the studied compounds possess potential NLO applications as they have shown larger NLO values in comparison with that of the urea molecule, and such distinct properties prove their technological importance.