Theoretical investigation on proton transfer mechanism of hydrated melamine

doi:10.1016/j.comptc.2010.12.032

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	Theoretical investigation on proton transfer mechanism of hydrated melamine
	Bai, Linlin 2; Yan, Shihai 1,2; Ma, Huiqing 2; Bi, Siwei 2
	2011-03-01
发表期刊	COMPUTATIONAL AND THEORETICAL CHEMISTRY
卷号	964 期号:1-3 页码:218-233
摘要	The protontransfer (PT) involved in hydratedmelamine has been investigated employing the B3LYP/6-311++G^∗∗ basis set level. The energy barriers demonstrate that the water molecules can significantly accelerate the PT involved in melamine. The influence of the water number in the first shell on single PT process is in the order: 0 < 3 < 1 < 2, where the water molecules are those directly participating in the PT process. The side water molecule attached to the water chain can also significantly lower the potential barriers of PT. The influence of the water number in the second shell on single PT process is in the order 0 < 1 < 4 < 2 < 3. Here, the water molecules in the second shell are not involved in the single PT process. The energy barriers of three PT steps are reduced gradually when the reactant is in symmetrical structure initially. The optimal condition for PT in hydratedmelamine is the two-water contained first-shell chain with two side water molecules attached to them. ; The proton transfer (PT) involved in hydrated melamine has been investigated employing the B3LYP/6-311++G(++) basis set level. The energy barriers demonstrate that the water molecules can significantly accelerate the PT involved in melamine. The influence of the water number in the first shell on single PT process is in the order: 0 < 3 < 1 < 2, where the water molecules are those directly participating in the PT process. The side water molecule attached to the water chain can also significantly lower the potential barriers of PT. The influence of the water number in the second shell on single PT process is in the order 0 < 1 < 4 < 2 < 3. Here, the water molecules in the second shell are not involved in the single PT process. The energy barriers of three PT steps are reduced gradually when the reactant is in symmetrical structure initially. The optimal condition for PT in hydrated melamine is the two-water contained first-shell chain with two side water molecules attached to them. (C) 2011 Elsevier B.V. All rights reserved.
文章类型	Article
关键词	Melamine Proton Transfer Water-chain Hydrogen Bond Catalysis Effect
学科领域	仿真与模拟
WOS标题词	Science & Technology ; Physical Sciences
DOI	10.1016/j.comptc.2010.12.032
关键词[WOS]	CYANURIC ACID ; HUMAN URINE ; WATER ; URACIL ; MILK
收录类别	SCI
语种	英语
WOS研究方向	Chemistry
WOS类目	Chemistry, Physical
WOS记录号	WOS:000288916400033
引用统计
文献类型	期刊论文
条目标识符	http://ir.qibebt.ac.cn/handle/337004/1327
专题	蛋白质设计研究组
作者单位	1.Chinese Acad Sci, Qingdao Inst Bioenergy & Bioproc Technol, Qingdao 266101, Peoples R China 2.Qufu Normal Univ, Sch Chem & Chem Engn, Qufu 273165, Peoples R China
推荐引用方式 GB/T 7714	Bai, Linlin,Yan, Shihai,Ma, Huiqing,et al. Theoretical investigation on proton transfer mechanism of hydrated melamine[J]. COMPUTATIONAL AND THEORETICAL CHEMISTRY,2011,964(1-3):218-233.
APA	Bai, Linlin,Yan, Shihai,Ma, Huiqing,&Bi, Siwei.(2011).Theoretical investigation on proton transfer mechanism of hydrated melamine.COMPUTATIONAL AND THEORETICAL CHEMISTRY,964(1-3),218-233.
MLA	Bai, Linlin,et al."Theoretical investigation on proton transfer mechanism of hydrated melamine".COMPUTATIONAL AND THEORETICAL CHEMISTRY 964.1-3(2011):218-233.

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