|本期目录/Table of Contents|

[1]李鹏丽,姜杰,郑旭明.4-硫代胸腺嘧啶S-2(ππ*)激发态的衰变动力学[J].浙江理工大学学报,2018,39-40(自科4):498-507.
　LI Pengli,JIANG Jie,ZHENG Xuming.Decay dynamics of excited state of 4 thiothymine S-2(ππ*)[J].Journal of Zhejiang Sci-Tech University,2018,39-40(自科4):498-507.
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4-硫代胸腺嘧啶S-2(ππ*)激发态的衰变动力学()
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浙江理工大学学报[ISSN:1673-3851/CN:33-1338/TS]

卷:
第39-40卷
期数:
2018年自科4期
页码:
498-507
栏目:
出版日期:
2018-07-10

文章信息/Info

Title:
Decay dynamics of excited state of 4 thiothymine S-2(ππ*)
文章编号:
1673-3851 (2018) 07-0498-10
作者:
李鹏丽; 姜杰; 郑旭明
浙江理工大学理学院，杭州 310018
Author(s):
LI Pengli;  JIANG Jie;  ZHENG Xuming
School of Sciences, Zhejiang Sci-Tech University, Hangzhou 310018, China
关键词:
4-硫代胸腺嘧啶; 衰变动力学; CASSCF计算; 共振拉曼光谱; 势能面交叉点
分类号:
0644
文献标志码:
A
摘要:
研究硫代核酸碱基衰变动力学对揭开其产生高产率的T1态理论机制有重大意义。运用共振拉曼技术和多态完全活化空间自洽场(MSCASSCF//CASPT2)理论方法研究4硫代胸腺嘧啶的激发态动力学。分析了4硫代胸腺嘧啶的紫外光谱、振动光谱和共振拉曼光谱，获取了各激发态及势能面交叉点的最低能量结构和激发能，探讨了共振拉曼光谱的强度模式，探讨了S2态初始结构动力学与各弛豫路径的关系，通过与2硫代尿嘧啶比较得出了硫取代位置对三条系间窜越通道的影响。结果表明：4硫代胸腺嘧啶有3条非辐射和1条辐射弛豫路径，其中非辐射路径Ⅰ为主要衰减通道。乙腈中，4TT的3条非辐射路径的效率低于2TU，而其辐射路径的效率明显高于2TU。

参考文献/References:

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备注/Memo

备注/Memo:
收稿日期： 2018-03-17
网络出版日期： 2018-05-04
基金项目： 国家自然科学基金项目(21473163)
作者简介： 李鹏丽(1993-)，女，山西省陵川县，硕士研究生，主要从事激发态短时动力学方面的研究
更新日期/Last Update: 2018-09-10