机译:含席夫碱噻二唑的分子对接、结构、电子、振动谱和福井函数研究的比较研究 - 完整的密度泛函研究
Saket Mahavidhyalaya;
GCRG Engn Coll;
Maa Anjani MahavidhyalaMarwar Business Sch;
Density functional theory; molecular docking; natural bond (NBO) analysis; Phenol; Halogen substitution; Reactivity; Thiadiazole containing Schiff base ligands; vibrational analysis; POPULATION ANALYSIS; ANTIMICROBIAL ACTIVITY; DFT CALCULATIONS; WAVE FUNCTIONS; DERIVATIVES; THERMOCHEMISTRY; SOLUBILITY; PREDICTION; REACTIVITY; OVERLAP;