| DFT explorations of tautomerism of 2-mercaptoimidazole in aqueous solution |
| Zhu, HJ
; Ren, Y
; Ren, J
; Chu, SY
|
| 通讯作者 | Ren, Y (reprint author), Sichuan Univ, Coll Chem, Chengdu 610064, Peoples R China. yiren57@hotmail.com
|
| 2005
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| 发表期刊 | JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
 |
| ISSN | 0166-1280
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| 卷号 | 730期号:1-3页码:199-205 |
| 摘要 | A systematic investigation of the proton transfer in the tautomerization of 2-mercaptoimidazole was undertaken. Calculations in aqueous solution were performed using the combined supramolecular/continuum and the direct continuum models, respectively. Complexes containing one and two water molecules around the hydrophilic site of 2-mercaptoimidazole were used for the combined supramolecular/continuum calculation. DFT results predict that the barrier height for non-water-assisted intramolecular proton transfer is very high (175.8 kJ/mol). Hydrogen bonding between 2-mercaptoimidazole and the water molecule(s) will dramatically lower the barrier by the concerted multiple proton transfer mechanism. The proton transfer process through a eight-member ring formed by 2-mercaptoimidazole and two water molecules is found to be more efficient one and the calculated barrier height is reduced to ca. 72 kJ/mol. (c) 2005 Elsevier B.V. All rights reserved. |
| 关键词 | Dft
2-mercaptoimidazole
Tautomerism
Water-assisted Proton Transfer
Intramolecular Proton-transfer
Direct-dynamics
Solvent
Glycine
Solvation
Spectra
Models
Equilibrium
Continuum
Cytosine
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| 学科领域 | Chemistry, Physical
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| 收录类别 | sci
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| 语种 | 英语
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| 文献类型 | 期刊论文
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| 条目标识符 | http://ir.kib.ac.cn/handle/151853/15434
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| 专题 | 植物化学与西部植物资源持续利用国家重点实验室
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推荐引用方式
GB/T 7714 |
Zhu, HJ,Ren, Y,Ren, J,et al. DFT explorations of tautomerism of 2-mercaptoimidazole in aqueous solution[J]. JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM,2005,730(1-3):199-205.
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| APA |
Zhu, HJ,Ren, Y,Ren, J,&Chu, SY.(2005).DFT explorations of tautomerism of 2-mercaptoimidazole in aqueous solution.JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM,730(1-3),199-205.
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| MLA |
Zhu, HJ,et al."DFT explorations of tautomerism of 2-mercaptoimidazole in aqueous solution".JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM 730.1-3(2005):199-205.
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