کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5417117 | 1506912 | 2009 | 5 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Theoretical study of the scavenging mechanism to 1,4-dicarbonyls by pyridoxamine: The water-assisted reaction
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
چکیده انگلیسی
A theoretical study for the water-assisted scavenging mechanism of pyridoxamine with 1,4-dicarbonyls was investigated by density functional theory (DFT) method at B3LYP/6-31G(d) basis set. Two scavenging pathways were examined: imine formation vs. pyrrole ring formation. In addition, solvent effect was performed using the Onsager model. Our calculations indicated that the pyrrole ring formation was the preferred pathway for the reaction, which results were consistent with experimental data. The participation of one water molecule in the reaction would reduce the active energy considerably and the energy barriers of all the transition states in the water-assisted reaction were much lower than those of the non-assisted reaction. The presence of a solvent in the continuum model disfavors the reaction. Hydrogen-bonding interactions and steric hindrance effect play an important role in the scavenging reaction.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure: THEOCHEM - Volume 911, Issues 1â3, 15 October 2009, Pages 70-74
Journal: Journal of Molecular Structure: THEOCHEM - Volume 911, Issues 1â3, 15 October 2009, Pages 70-74
نویسندگان
Xin Chen, Qing-An Qiao, Yue-Qing Jin, Jie Jing, Quan-Wen Liu, Li-Xiang Sun, Mei-Shan Wang, Chuan-Lu Yang,