Structural, spectroscopic (IR, Raman, and NMR), quantum chemical, and molecular docking analysis of (E)-2-(2,5-dimethoxybenzylidene)hydrazinecarbothioamide and its dimers

Thiosemicarbazides are an important class of compounds with pronounced biological activities. In this contribution, the crystallographic structure of (E)-2-(2,5-dimethoxybenzylidene)hydrazinecarbothioamide (DBH) was described, and further spectroscopic studies (IR, Raman, 1H, and 13C NMR) studies were performed. Several density functional theory functionals (B3LYP, CAM-B3LYP, APFD, PBEPBE, M05-2X, and M06-2X) in conjunction with 6-311++G(d,p)...