Abstract
Reaction of sodium 2,2-dicyanoethene-1,1-bis(thiolate) with 2-chloroethylamine 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.
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