|本期目录/Table of Contents|

[1]汪勇,王惠钢.二苯甲酮(BP)S4态的动态结构[J].浙江理工大学学报,2013,30(04):604-608.
　WANG Yong,WANG Hui gang.Dynamic Structure of S4 State of Benzophenone(BP)[J].Journal of Zhejiang Sci-Tech University,2013,30(04):604-608.
点击复制

二苯甲酮(BP)S4态的动态结构()
分享到：

浙江理工大学学报[ISSN:1673-3851/CN:33-1338/TS]

卷:
第30卷
期数:
2013年04期
页码:
604-608
栏目:
出版日期:
2013-07-10

文章信息/Info

Title:
Dynamic Structure of S4 State of Benzophenone(BP)
文章编号:
1673-3851 (2013) 04-0604-05
作者:
汪勇;  王惠钢
浙江理工大学理学院, 杭州 310018
Author(s):
WANG Yong;  WANG Huigang
School of Sciences, Zhejiang Sci-Tech University, Hangzhou 310018, China
关键词:
二苯甲酮;  紫外光谱;  电子跃迁;  激发态结构动力学;  密度泛函理论;  共振拉曼光谱
分类号:
O643.12
文献标志码:
A
摘要:
获得二苯甲酮在不同溶剂中紫外吸收光谱,采用密度泛函理论和共振拉曼光谱研究了二苯甲酮(BP)A带的电子激发和Franck-Condon区域结构动力学。在B3LYP6-311G( d,p )计算水平上,获得A带电子跃迁类型是S0-S4,跃迁主体为π→π*A带共振拉曼光谱指认为5个振动模式的基频、泛频和组合频,其中 v 6(C=O伸缩振动)、v 7(环的伸缩振动)的基频、泛频和组合频对拉曼光谱强度的贡献最大,表明BP的S π*激发态结构动力学主要沿C=O伸缩振动、环的伸缩振动等反应坐标展开。考察了溶剂效应对共振拉曼光谱强度模式的影响,结果表明,随着溶剂极性的增强,C=O伸缩振动发生了红移现象。

参考文献/References:

［1］ Sui Xiaoxian, Li Lei, Zhao Yanying, et al. Resonance Raman study of the excited state structural dynamics of 3 amino 2 cyclohexen 1 one in water and acetonitrile solvents［J］. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 2012, 85(1): 165-172.
［2］ Wang Huigang, Shen Shaosong, Wang Libo, et al. The investigation of excited state structural dynamics of bis(2thienyl)ketone in the condensed phase using Raman, IR and UVVisible spectroscopy aided by density functional theory calculation［J］. J Phys Chem B, 2010, 114(50): 16847-16853.
［3］ Wang Huigang, Wang Libo, Zhang Wenfei, et al. The excited state structural dynamics study of di2pyridylketone in the Aand Bband absorptions using resonance Raman spectroscopy, IR and UVvisible spectroscopy aided by density functional theory calculation［J］. Journal of Raman Spectroscopy, 2012, 43(100): 1465-1471.
［4］ 王洪宇. 高效可聚合和高分子型二苯甲酮光引发剂的研究［D］. 上海: 上海交通大学, 2006
［5］ Yang W T, Ranby B. Radical living graft polymerization on the surface of polymeric materials［J］. Macromolecules, 1996, 29: 3308-3310.
［6］ Deng J P, Yang W T, Ranby B. Surface photografting polymerization of styrene on LDPE film［J］. J Macromol Sci Pure Appl Chem A., 2002, 39(8): 771-786.
［7］ 王营, 肖浦, 戴明之. 大分子量二苯甲酮光引发剂的合成及动力学研究［J］. 影像科学与光化学, 2008, 26(4): 280-284.
［8］ Sett P, Misra T, Chattopadhyay S, et al. DFT calculation and Raman excitation profile studies of benzophenone molecule［J］. Vibrational Spectroscopy, 2007, 44: 331-342.
［9］ Du Yong, Ma Chensheng, Xue Jiadan, et al. Timeresolved resonance Raman identification and structural characterization of a light absorbing transient intermediate in the photoinduced reaction of benzophenone in 2propanol［J］. J Org Chem, 2007, 72: 7148-7156.
［10］ Pinaky Sett, Joydeep Chowdhury, Prabal Kumar Mallick. Twodimensional Raman correlation analysis of benzophenone［J］. Journal of Molecular Structure, 2009, 929: 200-206.
［11］ Du Yong, Xue Jiadan, Li Mingde, et al. Time resolved resonance Raman and density functional theory investigation of the photoreactions of benzophenone in aqueous solution［J］. J Phys Chem A, 2009, 113: 3344-3352.
［12］ Becke A D. Density functional calculations of molecular bond energies［J］. J Chem Phys, 1986, 84(8): 4524-4529.
［13］ Lee C, Yang W, Parr R G. Development of the Colle Salvetti correlation energy formula into a functional of the electron density［J］. Phys Rev B, 1988, 37(2): 785-789.
［14］ Foresman J B, Frisch M J. Gaussian 03［M］. Pittsburgh PA: Gaussian Inc, 2003.

相似文献/References:

[1]李磊,刘鹏,郑银萍,等.环己烯酮紫外光谱及其溶剂效应的[J].浙江理工大学学报,2013,30(01):109.
　LI Lei,LIU Peng,ZHEGN Yin ping,et al. Density Functional Theory Investigation on UV Absorption Spectra of2Cyclohexen1one and Solvent Effects[J].Journal of Zhejiang Sci-Tech University,2013,30(04):109.
[2]邱朦朦,薛佳丹,王惠钢.2-吡嗪腈的激发态结构动力学研究[J].浙江理工大学学报,2014,31-32(自科4):474.
　KONG Gao fei,JIN Min,ZHU Lian lian,et al.Research of Isolation and Identification of Bacillus Pumilusand Its Culturing Conditions[J].Journal of Zhejiang Sci-Tech University,2014,31-32(04):474.

备注/Memo

备注/Memo:
收稿日期： 2012-12-06
作者简介： 汪勇(1986-),男,安徽芜湖人,硕士研究生,主要从事光化学反应动力学的研究。
更新日期/Last Update: 2013-10-24