Quantum chemical study on reaction of acetaldehyde with hydroxyl radical
Ming Li
Department of Chemistry, Southwest-China Normal University, Chongqing 400715, China
Search for more papers by this authorJin-Sheng Zhang
Department of Chemistry, Southwest-China Normal University, Chongqing 400715, China
Search for more papers by this authorWei Shen
Department of Chemistry, Southwest-China Normal University, Chongqing 400715, China
Search for more papers by this authorQing-Xi Meng
Department of Chemistry, Southwest-China Normal University, Chongqing 400715, China
Search for more papers by this authorMing Li
Department of Chemistry, Southwest-China Normal University, Chongqing 400715, China
Search for more papers by this authorJin-Sheng Zhang
Department of Chemistry, Southwest-China Normal University, Chongqing 400715, China
Search for more papers by this authorWei Shen
Department of Chemistry, Southwest-China Normal University, Chongqing 400715, China
Search for more papers by this authorQing-Xi Meng
Department of Chemistry, Southwest-China Normal University, Chongqing 400715, China
Search for more papers by this authorAbstract
The reaction of acetaldehyde with hydroxyl radical was studied by means of quantum chemical methods. The geometries for all the stationary points on the potential energy surfaces were optimized fully, respectively, at the G3MP2, G3. and MP2/6-311++G(d,p) levels. Single-point energies of all the species were calculated at the QCISD/6-311++G(d,p) level. The mechanism of the reaction studied was confirmed. The predicted product is acetyl radical that is in agreement with the experiment.
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