کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5395327 | 1505661 | 2011 | 16 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Theoretical investigation on proton transfer mechanism of hydrated melamine
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
چکیده انگلیسی
The proton transfer (PT) involved in hydrated melamine has been investigated employing the B3LYP/6-311++Gââ 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: 0Â <Â 3Â <Â 1Â <Â 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 0Â <Â 1Â <Â 4Â <Â 2Â <Â 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.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Computational and Theoretical Chemistry - Volume 964, Issues 1â3, March 2011, Pages 218-233
Journal: Computational and Theoretical Chemistry - Volume 964, Issues 1â3, March 2011, Pages 218-233
نویسندگان
Linlin Bai, Shihai Yan, Huiqing Ma, Siwei Bi,