On the Importance of Prereactive Complexes in Molecule-Radical Reactions:  Hydrogen Abstraction from Aldehydes by OH.

@article{AlvarezIdaboy2001OnTI,
  title={On the Importance of Prereactive Complexes in Molecule-Radical Reactions:  Hydrogen Abstraction from Aldehydes by OH.},
  author={Juan Ra{\'u}l Alvarez-Idaboy and Nelaine Mora-Diez and Russell J. Boyd and Annik Vivier-Bunge},
  journal={Journal of the American Chemical Society},
  year={2001},
  volume={123 9},
  pages={2018-2024}
}
In this work, the OH + formaldehyde and OH + acetaldehyde reactions have been characterized using accurate ab initio methods with large basis sets. The results clearly indicate that the reaction occurs by hydrogen abstraction, and that the OH addition channel is unfavorable. Close to zero (for formaldehyde) and negative (for acetaldehyde) activation energy values are obtained, which are in excellent agreement with the experimentally observed values. The reaction rate constants, calculated using… CONTINUE READING
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