Synthesis of a functionalized tetrahydro-1,4-thiazepine in water as the solvent and theoretical investigation of its tautomeric structures

摘要

Reaction of sodium 2,2-dicyanoethene-1,1-bis(thiolate)with 2-chloroemylamine hydrochloride in water afforded the novel(Z)-5-amino-7-thioxo-2,3,4,7-tetrahydro-1,4-thiazepine-6-carbonitrile.The molecular geometry of the most stable tautomeric structure was investigated with DFT and AIM at the B3LYP level of theory using the standard 6-31G** basis set.