A new imidazoline-containing Bunte salt: synthesis, molecular and electronic structure

[摘要] S -[(4,5-dihydro-1 H -imidazol-2-yl)methyl]sulfothioate, a new imidazoline-containing Bunte salt 4 was prepared by reacting 2-chloromethylimidazoline 3 with sodium thiosulfate in aqueous solution at room temperature. The mechanism of the concerted S N 2 reaction pathway was studied by means of quantum chemical calculations at the B3LYP/6-31G** level of theory. The molecular structure of compound 4 incorporating a formal amidine moiety was confirmed by single crystal X-ray diffraction analysis, while its electronic structure was studied using quantum chemical calculations at the MP2/6-311++G** level of theory.

[学科分类] 内科医学

[关键词] Bunte salt;imidazoline;quantum chemical calculations;S-[(4;5-dihydro-1H-imidazol-2-yl)methyl]sulfothioate;SN2 reaction mechanism;synthesis;X-ray crystallographic structure