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Bulletin of the Korean Chemical Society (BKCS)

ISSN 0253-2964(Print)
ISSN 1229-5949(Online)
Volume 29, Number 10
BKCSDE 29(10)
October 20, 2008 

 
Title
Study of Solvent Effects in Diels-Alder Reaction through Charge Transfer Formation by Using Semi-empirical Calculations
Author
Mehdi Salih Shihab
Keywords
AM1 method, Neutral charge transfer complex, Concerted Diels-Alder reaction
Abstract
Study of computational model of the concerted Diels-Alder reaction between 9,10-dimethyl anthracene (as donor) and tetracyanoethylene (as acceptor) in absence and in presence of aromatic solvents (benzene, mesitylene and hexamethylbenzene, as donors) using an AM1 semi-empirical method. AM1 method used to study the neutral charge transfer complex models that could be expected between donor and acceptor during the course of the concerted Diels-Alder reaction. Calculated enthalpies of reaction of the charge transfer complexes models showed physical and chemical meaning for explain the effect of aromatic solvents on the kinetic process of concerted Diels-Alder reaction that contains tetracyanoethylene.
Page
1898 - 1904
Full Text
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