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

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 B...

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Bibliographic Details
Published in:Monatshefte für Chemie 2008-10, Vol.139 (10), p.1211-1215
Main Authors: Bakavoli, Mehdi, Rahimizadeh, Mohammad, Raissi, Heidar, Beyzaei, Hamid, Tajabadi, Javad
Format: Article
Language:English
Subjects:
Analytical Chemistry
Chemistry
Chemistry and Materials Science
Chemistry/Food Science
Inorganic Chemistry
Organic Chemistry
Physical Chemistry
Theoretical and Computational Chemistry
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Summary: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 B 3 LYP level of theory using the standard 6-31G** basis set.
ISSN:0026-9247
1434-4475
DOI:10.1007/s00706-008-0905-5