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Bulletin of the Korean Chemical Society (BKCS)

ISSN 0253-2964(Print)
ISSN 1229-5949(Online)
Volume 25, Number 11
BKCSDE 25(11)
November 20, 2004 

 
Title
The Rearrangement Reaction of CH3SNO2 to CH3SONO Studied by a Density Functional Theory Method
Author
Yoon Jeong Choi, Yoon Sup Lee*
Keywords
Rearrangement reaction of thionitrate, Density functional theory calculations, Ab initio MO calculations
Abstract
Several critical geometries associated with the rearrangement of CH3SNO2 to CH3SONO are calculated with the density functional theory (DFT) method and compared with those of the ab initio molecular orbital methods. There are two probable pathways for this rearrangement, one involving the transition state of an oxygen migration and the other through the homolytic decomposition to radicals. The reaction barrier via the transition state is about 60 kcal/mol and the decomposition energy into radicals about 35 kcal/mol, suggesting that the reaction pathway via the homolytic cleavage to radical species is energetically favorable. Since even the homolytic cleavage requires large energies, the rearrangement reaction is unlikely without the aid of catalysts.
Page
1657 - 1660
Full Text
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