Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
5416518 | Journal of Molecular Structure: THEOCHEM | 2010 | 6 Pages |
Abstract
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.
Related Topics
Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
Bo Long, Xing-feng Tan, Da-sen Ren, Wei-jun Zhang,