Title : ( Green Synthesis of a Novel Functionalized Tetrahydro-1,4-thiazepine and Computational Studies of Its Tautomeric Structures )
Authors: Mehdi Bakavoli , , Mohammad Rahimizadeh , J. Tajabadi ,
Full TextAbstract
Reaction of ethyl-2-cyano-3,3-dimercaptoacrylate dipotassium salt with 2-chloroethylamine hydrochloride in water afforded the novel (4E,6E)-ethyl 5-amino-2,3-dihydro-7-mercapto-1,4-thiazepine-6-carboxylate. The molecular geometry of the most stable tautomeric structure was investigated with DFT and AIM at the B3LYP level of theory using the 6-31G and 6-311þG basis sets.
Keywords
, AIM, DFT, green synthesis, heterocyclization, 1, 4-thiazepine
@article{paperid:1013076,
author = {Bakavoli, Mehdi and , and Rahimizadeh, Mohammad and J. Tajabadi},
title = {Green Synthesis of a Novel Functionalized Tetrahydro-1,4-thiazepine and Computational Studies of Its Tautomeric Structures},
journal = {Synthetic Communications},
year = {2009},
volume = {39},
number = {8},
month = {September},
issn = {0039-7911},
pages = {1324--1331},
numpages = {7},
keywords = {AIM; DFT; green synthesis; heterocyclization; 1;4-thiazepine},
}
%0 Journal Article
%T Green Synthesis of a Novel Functionalized Tetrahydro-1,4-thiazepine and Computational Studies of Its Tautomeric Structures
%A Bakavoli, Mehdi
%A ,
%A Rahimizadeh, Mohammad
%A J. Tajabadi
%J Synthetic Communications
%@ 0039-7911
%D 2009
