期刊
JOURNAL OF PHYSICAL CHEMISTRY A
卷 112, 期 48, 页码 12485-12491出版社
AMER CHEMICAL SOC
DOI: 10.1021/jp807145c
关键词
-
资金
- National Science Foundation [CHE-0449853]
- Temple University
Several excited singlet electronic states of purine nucleobases and related derivatives have been calculated using high-level multireference perturbation theory methods. Purine derivatives with one or two amino or carbonyl groups substituted at positions C-2 and/or C-6 of the purine ring have been included in the study. The effect of the substituents on excited-state energies and wave functions is examined. Some trends have been observed, such as the fact that substitution at the C-2 position decreases the energy of the first pi -> pi* state considerably. Although basic qualitative features of the effects can be explained with the simple frontier molecular orbital theory, ab initio calculations are required to describe the effects quantitatively.
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