The sequence of hydrogen abstraction reactions from ethane to acetylene, which proceeds in fuel-rich methane flames, has been investigated by an ab initio molecular orbital method. First, the hydrogen abstraction mechanism was elucidated through an analysis of the variation in the electron spin density distributions through the reacting species. The H atoms holding the largest spin densities within a radical where seen to be those being abstracted from the species. The reaction rate coefficients for the four elementary abstraction steps from ethane to acetylene were determined through the transition state theory, and the results were compared with data published in the literature. The obtained rate coefficients were found to be lower than the published data for all four reactions examined. Especially, for two of the reactions, some published data seem to be too large, considering that the rate coefficients obtained through transition state theory tend to be larger than the true values.
ASJC Scopus subject areas
- 化学 (全般)