|本期目录/Table of Contents|

[1]吴秋霞,郑旭明,裴克梅.灭草隆S 2态结构动力学的共振拉曼光谱和理论研究[J].浙江理工大学学报,2015,33-34(自科2):197-202.
　WU Qiu xia,ZHENG Xu ming,PEI Ke mei.Resonance Raman Spectrum and Theoretical Study on the Structural Dynamics of Monuron in S 2 State[J].Journal of Zhejiang Sci-Tech University,2015,33-34(自科2):197-202.
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灭草隆S 2态结构动力学的共振拉曼光谱和理论研究()
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浙江理工大学学报[ISSN:1673-3851/CN:33-1338/TS]

卷:
第33-34卷
期数:
2015年自科2期
页码:
197-202
栏目:
物理与化学
出版日期:
2015-03-10

文章信息/Info

Title:
Resonance Raman Spectrum and Theoretical Study on the Structural Dynamics of Monuron in S 2 State
文章编号:
1673-3851 (2015) 02-0197-06
作者:
吴秋霞;  郑旭明;  裴克梅
浙江理工大学, a. 理学院; b. 生态染整技术教育部工程研究中心, 杭州 310018
Author(s):
WU Qiuxia;  ZHENG Xuming;  PEI Kemei
a. School of Science; b. Engineering Research Center for Eco Dyeing & Finishing of Textiles,Ministry of Education, Zhejiang Sci-Tech University, Hangzhou 310018, China
关键词:
灭草隆;  激发态结构动力学;  共振拉曼光谱;  量子化学计算
分类号:
O641;O643
文献标志码:
A
摘要:
采用共振拉曼光谱技术和量子化学计算方法研究了除草剂灭草隆S 0→S 2电子跃迁和Franck Condon区域结构动力学。密度泛函理论计算表明,S 0→S 2态电子跃迁是π HOMO →π* LUMO+1 为主体的跃迁。共振拉曼光谱结果表明灭草隆在Franck Condon区域结构动力学具有多维性,其中v 13(1600 cm -1,苯环CC伸缩振动)、 v 29(1 183 cm -1,苯环C—H面内摆动)、 v 34 (1 091 cm -1,苯环变形振动/苯环C—H面内摆动)的基频、倍频和组合频在239.5、245.9、252 7 nm共振拉曼光谱中占主导地位。这表明灭草隆的S2态激发态结构动力学主要沿苯环C C伸缩振动、苯环C—H面 内摆动、苯环变形振动这三个反应坐标进行。完全活性空间自洽场(CASSCF)方法计算表明,S 2态和S 1态势能面在Franck Condon区域内存在势能面锥形交叉点(S 2/S 1),该交叉点对了解灭草隆S 2态光解动力学具有重要意义。

参考文献/References:

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备注/Memo

备注/Memo:
收稿日期： 2014-03-10
基金项目： 国家自然科学基金项目(21033002);国家重点基础研究发展规划项目(973计划)(2013CB834604)
作者简介： 吴秋霞(1989-),女,浙江临安人,硕士研究生,主要从事光化学反应动力学方面的研究
通信作者： 裴克梅,E-mail:xiaopei027@sina.com.cn
更新日期/Last Update: 2015-03-24