Synthesis, geometrical, spectral and anti bacterial studies of 4-hydroxy-3-methoxybenzaldehyde thiosemicarbazone by experimental and theoretical investigations

Abstract

Vanillin thiosemicarbazone or 4-hydroxy-3-methoxybenzaldehyde thiosemicarbazone (HMBT) was synthesized using 4-hydroxy-3-methoxybenzaldehyde (HMB) and thiosemicarbazide in ethanol. The characterization of the crystal was done using experimental studies UV, FT-IR analysis and it was strengthened by computational studies. The optimized geometrical parameters, wavenumbers and vibrational bands intensity of HMBT had been calculated by density function method (DFT) invoking B3LYP functional and 6–311 + G (d, p) basis set. The calculated geometrical structural data shows good agreement when compared with that of experimental values. Also, the potential energy distribution (PED) associated with normal modes is reported here. The importance of this study are, investigation of electronic structure of the molecule using Molecular Electrostatic Potential (MESP) mapping, thermodynamic parameters, kinetic and chemical reactivity by FMO which confirms the electron donating nature of the molecule. Antibacterial activity of the HMBT had also been studied with E-coli.