DFT explorations of tautomerism of 2-mercaptoimidazole in aqueous solution
文献类型：期刊论文
| 作者 | Zhu, HJ ; Ren, Y ; Ren, J ; Chu, SY |
| 刊名 | JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
 |
| 出版日期 | 2005 |
| 卷号 | 730期号:1-3页码:199-205 |
| 关键词 | DFT 2-mercaptoimidazole tautomerism water-assisted proton transfer INTRAMOLECULAR PROTON-TRANSFER DIRECT-DYNAMICS SOLVENT GLYCINE SOLVATION SPECTRA MODELS EQUILIBRIUM CONTINUUM CYTOSINE |
| ISSN号 | 0166-1280 |
| 通讯作者 | Ren, Y (reprint author), Sichuan Univ, Coll Chem, Chengdu 610064, Peoples R China. yiren57@hotmail.com |
| 英文摘要 | 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. |
| 学科主题 | Chemistry, Physical |
| 收录类别 | SCI |
| 语种 | 英语 |
| 公开日期 | 2012-10-12 |
| 源URL | [http://ir.kib.ac.cn/handle/151853/15434]  |
| 专题 | 昆明植物研究所_植物化学与西部植物资源持续利用国家重点实验室 |
| 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. |
| 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. |
| 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. |
入库方式： OAI收割
来源：昆明植物研究所
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