DFT explorations of tautomerism of 2-mercaptoimidazole in aqueous solution

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	DFT explorations of tautomerism of 2-mercaptoimidazole in aqueous solution
	Zhu, HJ ; Ren, Y ; Ren, J ; Chu, SY
刊名	JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
	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
内容类型	期刊论文
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.