Dynamic Structures of 2-Thiopyrimidone and 2-Thiopyridone in &lt;em&gt;B&lt;/em&gt;-Band Absorptions

郭晓楠,; 杜蕊,; 赵彦英,; 裴克梅,; 王惠刚,; 郑旭明,

doi:10.3866/pku.whxb201204173

Acta Physico-Chimica Sinica

2012

DOI: 10.3866/pku.whxb201204173

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Dynamic Structures of 2-Thiopyrimidone and 2-Thiopyridone in <em>B</em>-Band Absorptions

郭晓楠郭晓楠¹,

杜蕊杜蕊²,

赵彦英赵彦英³

et al.

Abstract: 动态结构的差异反映了ππ/πσ锥形交叉点结构的差异, 因此, 可被用于洞察光诱导的氢原子脱离-复合机制.

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Resonance Raman spectroscopic and density functional theory investigation of the excited state structural dynamics of 2‐mercapto‐1‐methylimidazole

Jian

Zhang

Chen

et al. 2012

J Raman Spectroscopy

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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 intramolecular proton transfer reaction.

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Resonance Raman spectroscopic and density functional theory investigation of the excited state structural dynamics of 2‐mercapto‐1‐methylimidazole

Jian

Zhang

Chen

et al. 2012

J Raman Spectroscopy

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Structural dynamics of 4‐pyrimidone in lower‐lying excited States

Zhao

Pei

et al. 2013

J Raman Spectroscopy

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The structural dynamics of 4-pyrimidone (4PMO) in the A-and B-band absorptions was studied by using the resonance Raman spectroscopy combined with quantum chemical calculations to better understand whether the excited state intramolecular proton-transfer (ESIPT) reaction occurs in Franck-Condon regions or not. The transition barrier for the ground state protontransfer tautomerization reaction between 3(H) (I) and hydroxy (II) was determined to be 165 kJÁmol À1 in vacuum on the basis of the B3LYP/6-311++G(d,2p) level of theory calculations. Two ultraviolet absorption bands of 4PMO were, respectively, assigned as p H !p* L and p H !p* L+1 transitions. The vibrational assignments were done on the basis of the Fourier transform (FT)-Raman and FT-infrared (IR) measurements, the density-functional theory computations and the normal mode analysis. The A-and B-band resonance Raman spectra of 4PMO were measured in water, methanol and acetonitrile. The structural dynamics of 4PMO was obtained through the analysis of the resonance Raman intensity pattern. We discuss the similarities in the structural dynamics of 4PMO and 2-thiopyrimidone (2TPM), and the results were used to correlate to the intramolecular hydrogen-atomtransfer process as observed by matrix-isolation IR experiments for 4PMO. A variety of NH/CH bend modes + C = O stretch mode mark the hydrogen-detachment-attachment or ESIPT reaction initiated in Franck-Condon region for 4PMO and 2TPM.

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Dynamic Structures of 2-Thiopyrimidone and 2-Thiopyridone in <em>B</em>-Band Absorptions

Abstract: 动态结构的差异反映了ππ/πσ锥形交叉点结构的差异, 因此, 可被用于洞察光诱导的氢原子脱离-复合机制.

Cited by 2 publications

References 57 publications

Resonance Raman spectroscopic and density functional theory investigation of the excited state structural dynamics of 2‐mercapto‐1‐methylimidazole

Resonance Raman spectroscopic and density functional theory investigation of the excited state structural dynamics of 2‐mercapto‐1‐methylimidazole

Structural dynamics of 4‐pyrimidone in lower‐lying excited States

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Dynamic Structures of 2-Thiopyrimidone and 2-Thiopyridone in <em>B</em>-Band Absorptions

Abstract: 动态结构的差异反映了ππ*/πσ*锥形交叉点结构的差异, 因此, 可被用于洞察光诱 导的氢原子脱离-复合机制.

Cited by 2 publications

References 57 publications

Resonance Raman spectroscopic and density functional theory investigation of the excited state structural dynamics of 2‐mercapto‐1‐methylimidazole

Resonance Raman spectroscopic and density functional theory investigation of the excited state structural dynamics of 2‐mercapto‐1‐methylimidazole

Structural dynamics of 4‐pyrimidone in lower‐lying excited States

Contact Info

Product

Resources

About

Abstract: 动态结构的差异反映了ππ/πσ锥形交叉点结构的差异, 因此, 可被用于洞察光诱导的氢原子脱离-复合机制.