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[1]樊瑞雪,薛佳丹,万军民,等.1-苯基-1,2-丙二酮的振动光谱和理论计算研究[J].浙江理工大学学报,2014,31-32(自科4):481-486.
 FAN Rui xue,XUE Jia dan,WAN Jun min,et al.Study on Vibrational Spectrum and Theoretical Investigation of 1 Phenyl 1,2 Propanedione[J].Journal of Zhejiang Sci-Tech University,2014,31-32(自科4):481-486.
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1-苯基-1,2-丙二酮的振动光谱和理论计算研究()
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浙江理工大学学报[ISSN:1673-3851/CN:33-1338/TS]

卷:
第31-32卷
期数:
2014年自科4期
页码:
481-486
栏目:
物理与化学
出版日期:
2014-07-10

文章信息/Info

Title:
Study on Vibrational Spectrum and Theoretical Investigation of 1 Phenyl 1,2 Propanedione
文章编号:
1673-3851 (2014) 04-0481-06
作者:
樊瑞雪 薛佳丹 万军民 赵彦英
浙江理工大学理学院, 杭州 310018
Author(s):
FAN Ruixue XUE Jiadan WAN Junmin ZHAO Yanying
School of Science, Zhejiang SciTech University, Hangzhou 310018, China
关键词:
1-苯基-12-丙二酮 激发态结构动力学 密度泛函理论计算 共振拉曼光谱
分类号:
O643.12
文献标志码:
A
摘要:
获取1-苯基-1,2-丙二酮(PPD)在环己烷和乙腈溶剂中的电子吸收光谱,结合含时密度泛函理论(TD DFT)B3LYP TD/6 311++G(d,p)计算,指认出A吸收带的跃迁主体为π→π *的跃迁。获取PPD A带共5个不同激发波长下的共振拉曼光谱,并结合密度泛函理论(DFT)方法研究A吸收带的Franck Condon区域结构动力学,其共振拉曼光谱被指认为Franck Condon区域5个活性振动模的基频、倍频和组合频,其中C 1〖FY=,1〗O 2的伸缩振动、C 6C 5C 10 /C 7C 8C 9伸缩振动和环上CH的面内摇摆(v 10 、v 11)对拉曼光谱强度贡献最大,表明PPD的S 4激发态在Franck Condon区域内的结构动力学主要沿这三个反应坐标展开。

参考文献/References:

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备注/Memo

备注/Memo:
收稿日期: 2013-12-12
基金项目: 国家自然科学基金(21273202);浙江省自然科学基金(LY13B030009)
作者简介: 樊瑞雪(1989-),女,河南安阳人,硕士研究生,研究方向为光化学反应动力学
通信作者: 赵彦英,E-mail:zhaoyying2008@hotmail.com
更新日期/Last Update: 2014-09-18