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题名: DFT explorations of tautomerism of 2-mercaptoimidazole in aqueous solution
作者: Zhu, HJ ; Ren, Y ; Ren, J ; Chu, SY
刊名: JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
关键词: DFT ; 2-mercaptoimidazole ; tautomerism ; water-assisted proton transfer ; INTRAMOLECULAR PROTON-TRANSFER ; DIRECT-DYNAMICS ; SOLVENT ; GLYCINE ; SOLVATION ; SPECTRA ; MODELS ; EQUILIBRIUM ; CONTINUUM ; CYTOSINE
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.
出版日期: 2005
卷号: 730, 期号:1-3, 页码:199-205
语种: 英语
收录类别: sci
学科分类: Chemistry, Physical
ISSN号: 0166-1280
内容类型: 期刊论文
URI标识: http://ir.kib.ac.cn/handle/151853/15434
Appears in Collections:植物化学与西部植物资源持续利用国家重点实验室_期刊论文

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Zhu, HJ; Ren, Y; Ren, J; Chu, SY.DFT explorations of tautomerism of 2-mercaptoimidazole in aqueous solution,JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM,2005,730(1-3):199-205
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