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

被引：10

作者：

Bakavoli, Mehdi ^{[1
,2
]}

Rahimizadeh, Mohammad ^{[1
]}

Raissi, Heidar ^{[3
]}

Beyzaei, Hamid ^{[1
]}

Tajabadi, Javad ^{[2
]}

机构：

[1] Ferdowsi Univ Mashhad, Sch Sci, Dept Chem, Mashhad 917751436, Iran

[2] Islamic Azad Univ, Sch Sci, Dept Chem, Mashhad, Iran

[3] Birjand Univ, Sch Sci, Dept Chem, Birjand, Iran

来源：

MONATSHEFTE FUR CHEMIE | 2008年 / 139卷 / 10期

关键词：

green synthesis; 1,4-thiazepine; heterocyclization; DFT; AIM;

D O I：

10.1007/s00706-008-0905-5

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

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.

引用

页码：1211 / 1215

页数：5

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