| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 5419231 | Journal of Molecular Structure: THEOCHEM | 2007 | 4 Pages |
Abstract
The hydroxylation reaction mechanism and the formation of the ultimate carcinogens of nitrosopyrrolidine (NPYR) has been theoretically investigated at the B3LYP/6-31Gââ level. For the hydroxylation reaction of NPYR, there are both anti-way and syn-way by atomic oxygen. And it is found that the path of the oxydation of the CH bond is easier than the path involving Singlet/Triplet crossing. The subsequent carcinogenic metabolites of α-hydroxy-NPYR involve isomerization and protonation.
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Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
Lan Li, Aihua Zhang, Guofeng Teng, Zonghe Li,