Growth and computational studies on vanillin- 4 – methyl thiosemicarbozone single crystal

Abstract

Vanillin- 4-methylthiosemicarbozone (VMTC) has been grown by slow evaporation technique.  The grown crystal was then characterized using XRD analyses, UV-vis-NIR, FTIR spectral studies, thermal studies. From the XRD data, it is understood that the crystal VMTC belongs to monoclinic system with space group P2₁/n.  From the UV-vis-NIR absorption study, it is found that the grown crystal shows transparent nature from 280 nm.  The functional groups, molecular structure, compositions, thermal stabilities of the grown crystal were analysed.    The quantum chemical calculations for VMTC crystal are performed at B3LYP level of theory with the 6-311++G(d,p) basis set.  Finally inter and intramolecular charge transfer, hyper conjugative interaction of the compound is investigated from natural bond orbital (NBO) analysis.  The MEP and thermo dynamic properties of VMTC single crystal has been investigated using theoretical calculations.