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.

使用4-羟基-3-甲氧基苯甲醛(HMB)和氨基硫脲在乙醇中合成香草醛缩氨基硫脲或4-羟基-3-甲氧基苯甲醛缩氨基硫脲(HMBT)。晶体的表征是通过实验研究、紫外、傅立叶变换红外分析完成的，并通过计算研究得到加强。通过调用 B3LYP 泛函和 6–311 + G (d, p) 基组的密度函数法 (DFT) 计算了 HMBT 的优化几何参数、波数和振动带强度。与实验值相比，计算的几何结构数据显示出良好的一致性。此外，此处还报告了与正态模式相关的势能分布 (PED)。这项研究的重要性在于，使用分子静电势 (MESP) 绘图、热力学参数、FMO 动力学和化学反应性研究分子的电子结构，确认分子的电子供给性质。还用大肠杆菌研究了 HMBT 的抗菌活性。