Ab initio prediction for product stereo-specificity in the CH₃CHI + O₂ reaction: formation of syn- vs anti-CH₃CHOO.

ABSTRACT:

Context

The stereo-specific production of syn- and anti-CH₃CHOO conformers from the CH₃CHI + O₂ reaction has been investigated by ab initio quantum-chemical and statistical theory studies. The results of the studies clearly indicate that the [syn]:[anti] product ratio depends on both temperature and pressure of the reaction system, and is kinetically, rather than thermodynamically, controlled. Most experimental data measured near room temperature at 2-10 Torr He pressure agree with the predicted results in terms of either the absolute rate constants for syn- and anti-CH₃CHOO production and/or the [syn]:[anti] product ratio. If the stereo-specificity of syn- and anti-CH₃CHOO formation were controlled thermodynamically, one would

SUBMITTER: Trac HP 

PROVIDER: S-EPMC12254064 | biostudies-literature | 2025 Jul

REPOSITORIES: biostudies-literature