Inside Cover, Volume 114, Issue 6
Article first published online: 5 FEB 2014
Copyright © 2013 Wiley Periodicals, Inc.
International Journal of Quantum Chemistry
Volume 114, Issue 6, pages iii–iv, 15 March 2014
How to Cite
(2014), Inside Cover, Volume 114, Issue 6. Int. J. Quantum Chem., 114: iii–iv. doi: 10.1002/qua.24615
- Issue published online: 5 FEB 2014
- Article first published online: 5 FEB 2014
- Cited By
B3LYP and MP2 methods are used to study the hydroxylation and dehydrogenation of thymine at different sites in the presence of hydroxyl radicals (·OH). The MP2 method captures a feature in the reaction of thymine with hydroxyl radicals that the B3LYP method misses. A transition state exists in the hydroxylation of thymine at its C6 site, according to the MP2 calculations by Rongri Tan, Dongqi Wang, Lin Hu, and Feng-Shou Zhang on page 367. This is consistent with the experimental observation that there is a larger population for the C5-hydroxylated product than for the C6-hydroxylated product.