MÉTODO ALTERNATIVO PARA A SÍNTESE E MECANISMO DE 2-(1,3-DITIANO-2-ILIDENO)-ACETONITRILA

Química Nova

Marcelle S. Ferreira¹  José D. Figueroa-villar¹ 

关键词: 2-(1;    3-dithian-2-ylidene)-acetonitrile;    reaction mechanism;    methanolysis;    molecular modeling;   

DOI  :  10.5935/0100-4042.20140308

来源: SciELO

【 摘 要 】

We report an alternative method for the synthesis of 2-(1,3-dithian-2-ylidene)-acetonitrile using 3-(4-chlorophenyl)-3-oxopropanenitrile and carbon disulfide as starting materials. The methanolysis of the intermediate 3-(4-chlorophenyl)-2-(1,3-dithian-2-ylidene)-3-oxopropanenitrile occurs via three possible intermediates, leading to the formation of the product at a 75% overall yield. Molecular modeling simulation of the reaction pathway using B3LYP 6-311G++(2df,2p) justified the proposed reaction mechanism.

【 授权许可】

CC BY-NC   
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