期刊
CHEMICAL PHYSICS LETTERS
卷 613, 期 -, 页码 29-33出版社
ELSEVIER
DOI: 10.1016/j.cplett.2014.08.033
关键词
-
资金
- Deanship of Scientific Research at King Saud University [RGP-VPP-333]
- Strategic Research Grant from City University of Hong Kong [7004019]
We treat theoretically 2-quinolinol(lactam), an analog of carbostyril and DNA bases. We characterized the ground state structure of 2-quinolinol and its isomer(lactim) using density functional theory(DFT). The reaction profile and energetics for lactam-lactim tautomerization and cis-lactim to trans-lactim isomerization predicted with explicitly correlated methods. We explored the pattern of the lowest singlet and triplet manifolds of states and electronic S-1 <- S-0 transitions using multiconfigurational methodologies. The theoretical results are compared with available experimental data and used to interpret the on-going photoelectron study of 2-quinolinol. Our analysis should help to understand the effect of tautomerism and aromaticity on the DNA bases. (C) 2014 Elsevier B.V. All rights reserved.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据