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Resonance Raman spectroscopic and density functional theory investigation of the excited state structural dynamics of 2‐mercapto‐1‐methylimidazole
Author(s) -
Jian JiWen,
Zhang HaiBo,
Chen CongQi,
Zhao Yanying,
Zheng Xuming
Publication year - 2013
Publication title -
journal of raman spectroscopy
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.748
H-Index - 110
eISSN - 1097-4555
pISSN - 0377-0486
DOI - 10.1002/jrs.4238
Subject(s) - raman spectroscopy , density functional theory , excited state , chemistry , resonance (particle physics) , resonance raman spectroscopy , acetonitrile , proton , analytical chemistry (journal) , nuclear magnetic resonance , computational chemistry , atomic physics , optics , physics , organic chemistry , quantum mechanics
The resonance Raman spectroscopy in conjunction with the density functional theory calculations were used to study the excited state structural dynamics of 2‐mercapto‐1‐methylimidazole (MMI). The experimental UV absorption bands were assigned according to the time‐dependent density functional calculations. The vibrational assignments were done for the A‐band resonance Raman spectra of MMI in water and acetonitrile on the basis of the Fourier transform infrared (FT‐IR) and FT‐Raman measurements in solid, in water and in acetonitrile and the corresponding B3LYP/6‐311+G(d, p) computations. The dynamic structures of MMI were obtained by analysis of the resonance Raman intensity pattern and normal mode analysis. The differences in the dynamic structures of MMI and thiourea were revealed and explained. The structural dynamic of MMI was found to be similar to that of 2‐thiopyrimidone in terms of major reaction coordinates and thus favored the intra‐molecular proton transfer reaction. Copyright © 2012 John Wiley & Sons, Ltd.