TITLE

Theoretical investigation of the decomposition mechanisms of N-(2-chloroethyl)- N-nitrosourea

AUTHOR(S)
Chun-Lin Lv; Yong Dong Liu; Ru Gang Zhong
PUB. DATE
December 2007
SOURCE
Theoretical Chemistry Accounts: Theory, Computation, & Modeling;Dec2007, Vol. 118 Issue 5/6, p973
SOURCE TYPE
Academic Journal
DOC. TYPE
Article
ABSTRACT
The initial reaction mechanisms of N-(2- chloroethyl)- N-nitrosourea (CENU) decomposition have been investigated at the MP2/6-311+G(d,p) level. The mechanistic processes considered were the hydrogen shifting from the nitrogen to the oxygen of the nitroso group, the oxygen of the nitroso and the carbonyl groups nucleophilic displacing the chlorine. The computational results showed that the energy barrier of retro-ene reaction was lower in the gas phase than that of substitution reactions. In the solvent, however, the energy values of each barrier in these three processes approach each other. It is concluded that the CENU decomposition in solvent can proceed via retro-ene reaction and intramolecular substitution reactions.
ACCESSION #
27525847

 

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