13338-45-9Relevant articles and documents
A new imidazoline-containing Bunte salt: Synthesis, molecular and electronic structure
S?czewski, Franciszek,Gdaniec, Maria,Data, Krzysztof
, p. 359 - 363 (2017)
S-[(4,5-dihydro-1H-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 SN2 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.