کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5416518 | 1506889 | 2010 | 6 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Theoretical study on the water-catalyzed reaction of glyoxal with OH radical
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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 quantum chemical calculations are applied to study the reactions of OH with the naked glyoxal and glyoxal with the single water molecule added. The computed results predict that the activated barriers for the H-abstraction of glyoxal by OH are reduced from â0.5 to â2.2Â kcal/mol to â3.9 to â7.3Â kcal/mol for the cleavage with the H2O molecule involved at the CCSD(T)/6-311++G(2d,2p)//BHandHLYP/6-311++G(d,p) level of theory. In addition, the calculated results show that as for the non-catalyzed process the rate constant is 6.92Â ÃÂ 10â12Â cm3Â moleculeâ1Â sâ1 at the BHandHLYP/6-311++G(d,p) level of theory, which is in agreement with the experimental data, whereas the water-catalyzed the glyoxal with OH radical has a value of 3.62Â ÃÂ 10â9Â cm3Â moleculeâ1Â sâ1 at the CCSD(T)/6-311++G(2d,2p)//BHandHLYP/6-311++G(d,p) level of theory at 298Â K. Thus, the calculations show that the single water would enhance the rate constant of the glyoxal with the OH radical.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure: THEOCHEM - Volume 956, Issues 1â3, 30 September 2010, Pages 44-49
Journal: Journal of Molecular Structure: THEOCHEM - Volume 956, Issues 1â3, 30 September 2010, Pages 44-49
نویسندگان
Bo Long, Xing-feng Tan, Da-sen Ren, Wei-jun Zhang,