We report here a comparative theoretical and experimental study of four triazine-based hydrazone derivatives. The hydrazones are synthesized by a three step process from commercially available benzil and thiosemicarbazide. The structures of all compounds were determined by using the UV-Vis., FT-IR, NMR (¹H and ¹³C) spectroscopic techniques and finally confirmed unequivocally by single crystal X-ray diffraction analysis. Experimental geometric parameters and spectroscopic properties of the triazine based hydrazones are compared with those obtained from density functional theory (DFT) studies. The model developed here comprises of geometry optimization at B3LYP/6-31G (d, p) level of DFT. Optimized geometric parameters of all four compounds showed excellent correlations with the results obtained from X-ray diffraction studies. The vibrational spectra show nice correlations with the experimental IR spectra. Moreover, the simulated absorption spectra also agree well with experimental results (within 10–20 nm). The molecular electrostatic potential (MEP) mapped over the entire stabilized geometries of the compounds indicated their chemical reactivates. Furthermore, frontier molecular orbital (electronic properties) and first hyperpolarizability (nonlinear optical response) were also computed at the B3LYP/6-31G (d, p) level of theory.

Capsicum annuum L., a fruit plant from tropical and subtropical regions, contains a range of essential nutrients and bioactive compounds which are known to exhibit a range of bioactivities including free radical scavenging (antioxidant), antimicrobial, antiviral, anti-inflammatory and anticancer. This review aims to give a comprehensive overview of the literature published on pharmacological behaviours of C. annuum L.

Three series of compounds Li₂F@B₁₂P₁₂, Li₃O@B₁₂P₁₂ and Li₄N@B₁₂P₁₂ are theoretically designed and investigated for their nonlinear optical response using density functional theory (DFT).