کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5419314 | 1506999 | 2006 | 7 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Conformational study of cationic, zwitterionic, anionic species of aspartic acid, water-added forms and their protonation. A DFT method
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
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چکیده انگلیسی
The potential energy surfaces of various species of aspartic acid have been computed at the DFT/B3LYP/6-31G(d) level of theory. Conformations of 34, 11, 9 and 3 were found from 324, 162, 81 and 81 possible conformers for species H3asp+, H2asp, Haspâ and asp2â, respectively. The most stable conformation for species H3asp+, H2asp, Haspâ and asp2â are γD, αL, εL and βL conformers, respectively. Three protonation steps due to the tetrahydrated forms of species asp2â, Haspâ and H2asp of aspartic acid computed at the B3LYP/6-31+G(d, p) level of theory with zero-point vibrational energy corrections are exothermic reactions and their stabilization energies of the stepwise protonation are â244.68, â308.57 and â379.97 kcal molâ1, respectively.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure: THEOCHEM - Volume 758, Issues 2â3, 31 January 2006, Pages 181-187
Journal: Journal of Molecular Structure: THEOCHEM - Volume 758, Issues 2â3, 31 January 2006, Pages 181-187
نویسندگان
Wichien Sang-aroon, Vithaya Ruangpornvisuti,