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Decay Dynamics of N,N-Dimethylthioacetamide in S3(ππ*) State (cited: 1)
Xiao Chen,Jia-dan Xue,Xu-ming Zheng*
Author NameAffiliationE-mail
Xiao Chen Department of Chemistry, Zhejiang Sci-Tech University, Hangzhou 310018, China  
Jia-dan Xue Department of Chemistry, Zhejiang Sci-Tech University, Hangzhou 310018, China  
Xu-ming Zheng* Department of Chemistry, Zhejiang Sci-Tech University, Hangzhou 310018, ChinaKey Laboratory of Advanced Textiles Materials and Manufacture Technology of the Ministry of Education, Zhejiang Sci-Tech University, Hangzhou 310018, ChinaEngineering Research Center for Eco-dyeing and Finishing of Textiles of the Ministry of Education, Zhejiang Sci-Tech University, Hangzhou 310018, China zxm@zstu.edu.cn 
Abstract:
The decay dynamics of N,N-dimethylthioacetamide after excitation to the S3(ππ*) state was studied by using the resonance Raman spectroscopy and complete active space selfconsistent field method calculations. The UV-absorption and vibrational spectra were assigned. The A-band resonance Raman spectra were obtained in acetonitrile, methanol and water with the laser excitation wavelengths in resonance with the first intense absorption band to probe the Franck-Condon region structural dynamics. The CASSCF calculations were carried out to determine the excitation energies and optimized structures of the lowerlying singlet states and conical intersection point. The A-band structural dynamics and the corresponding decay mechanism were obtained by the analysis of the resonance Raman intensity pattern and the CASSCF calculated structural parameters. The major decay channel of 3,FC(ππ*)→S3(ππ*)/S1(nπ*)→1(nπ*) is proposed.
Key words:  N,N-Dimethylthioacetamide, Structural dynamics, Decay dynamics, Resonance Raman spectrum, CASSCF calculation, Conical intersection
FundProject:
N,N-二甲基硫代乙酰胺S3(ππ*)态的衰变动力学 (cited: 1)
陈笑,薛佳丹,郑旭明*
摘要:
采用共振拉曼光谱和完全活化空间自洽场方法研究了N,N-二甲基硫代乙酰胺在被激发至S3(ππ*)态后的衰减动力学. 指认了紫外吸收光谱和振动光谱. 获得了乙腈、甲醇和水溶剂中不同激发波长下的A带共振拉曼光谱,以探测Franck-Condon区域的结构动力学. 开展了CASSCF计算以确定低能单重激发态和锥形交叉点的电子激发能和优化几何结构. 通过共振拉曼强度分析和CASSCF计算获得了结构参数、A带结构动力学和S3(ππ*)态衰减机制. 提出了主要衰减通道为3,FC(ππ*)→S3(ππ*)/S1(nπ*)→1(nπ*).
关键词:  N,N-二甲基硫代乙酰胺,结构动力学,衰减动力学,共振拉曼光谱,CASSCF计算,锥形交叉点
DOI:10.1063/1674-0068/28/cjcp1409152
分类号: