Theoretical investigation on proton transfer mechanism of hydrated melamine | |
Bai, Linlin2; Yan, Shihai1,2; Ma, Huiqing2; Bi, Siwei2 | |
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. |
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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