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Catalytic and computer simulation studies of carbon–sulphur bond cleavage over zeolite‐Y
Author(s) -
Bhawal B. M.,
Vetrivel R.,
Reddy T. Indrasena,
Deshmukh A. R. A. S.,
Rajappa S.
Publication year - 1994
Publication title -
journal of physical organic chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.325
H-Index - 66
eISSN - 1099-1395
pISSN - 0894-3230
DOI - 10.1002/poc.610070708
Subject(s) - chemistry , nitromethane , zeolite , catalysis , molecule , bond cleavage , cleavage (geology) , sulfur , selectivity , methylene , carbon fibers , organic chemistry , computational chemistry , fracture (geology) , composite number , engineering , composite material , materials science , geotechnical engineering
N ‐Substituted carbonimidodithioic acid dimethyl esters, when reacted with an active methylene compound such as nitromethane, undergo carbon–carbon bond formation followed by carbon–sulphur bond cleavage in the presence of zeolite catalysts to give 1‐substituted amino‐1‐methylthio‐2‐nitroethenes. This carbon‐sulphur bond cleavage is facilitated by the presence of rare earth cations in the zeolite‐Y framework. The shape selectivity of the zeolite also plays an important role in this cleavage reaction. Force field calculations adopted for the molecules involved in the reaction indicate the geometry and conformational flexibility of these molecules. The computer‐simulated model for the zeolite‐Y is correlated with the conformation and shape of the reactant and product molecules to explain the variation in yields obtained in the conversion of substituted dimethyl esters.