Inside Cover, Volume 114, Issue 6

Abstract

International Journal of Quantum ChemistryVolume 114, Issue 6 p. iii-iv Cover ImageFree Access Inside Cover, Volume 114, Issue 6 First published: 05 February 2014 https://doi.org/10.1002/qua.24615AboutPDF ToolsRequest permissionExport citationAdd to favoritesTrack citation ShareShare Give accessShare full text accessShare full-text accessPlease review our Terms and Conditions of Use and check box below to share full-text version of article.I have read and accept the Wiley Online Library Terms and Conditions of UseShareable LinkUse the link below to share a full-text version of this article with your friends and colleagues. Learn more.Copy URL Share a linkShare onFacebookTwitterLinked InRedditWechat Abstract 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. Volume114, Issue615 March 2014Pages iii-iv RelatedInformation