Resonance Raman Spectroscopic and Theoretical Investigation of the Excited State Proton Transfer Reaction Dynamics of 2-Thiopyridone

被引：25

作者：

Du, Rui ^{[1
]}

Liu, Chong ^{[1
]}

Zhao, Yanying ^{[1
]}

Pei, Ke-Mei ^{[1
]}

Wang, Hui-Gang ^{[1
]}

Zheng, Xuming ^{[1
,2
]}

Li, Mingde ^{[3
]}

Xue, Jia-Dan ^{[3
]}

Phillips, David Lee ^{[3
]}

机构：

[1] Zhejiang Sci Tech Univ, Dept Chem, Hangzhou 310018, Zhejiang, Peoples R China

[2] Zhejiang Sci Tech Univ, MOE, State Key Lab Adv Text Mat & Mfg Technol, Hangzhou 310018, Zhejiang, Peoples R China

[3] Univ Hong Kong, Dept Chem, Hong Kong, Hong Kong, Peoples R China

来源：

JOURNAL OF PHYSICAL CHEMISTRY B | 2011年 / 115卷 / 25期

基金：

中国国家自然科学基金;

关键词：

TIME PHOTODISSOCIATION DYNAMICS; PHASE TAUTOMERIC EQUILIBRIUM; GAS-PHASE; MATRIX-ISOLATION; BAND ABSORPTION; N-METHYL; 2-HYDROXYPYRIDINE; CLUSTERS; 2-PYRIDONE/2-HYDROXYPYRIDINE; 4-MERCAPTOPYRIDINES;

D O I：

10.1021/jp203185a

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The resonance Raman spectra were obtained for both 2-thiopyridone (2TP) and its proton-transfer tautomer 2-mercaptopyridine (2MP) in water solution. Density functional theory (DFT) calculations were carried out to help elucidate their ultraviolet electronic transitions and vibrational assignments of the resonance Raman spectra associated with their B-band absorptions. The nanosecond time-resolved resonance Raman spectroscopic experiment was carried out to further confirm the assignment that the transient species was the ground state 2MP. The different short-time structural dynamics were examined for both 2TP and 2MP in terms of their resonance Raman intensity patterns. The transition barriers between 2TP and 2MP for S-0, T-1, and S-1 states are determined by using (U)B3LYP-TD and CASSCF level of theory computations, respectively. The excited state proton transfer (ESPT) reaction mechanism is proposed and briefly discussed.

引用

页码：8266 / 8277

页数：12

共 53 条

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