Ab initio MO study on direct production of H₂O, N₂O and CO₃ from the respective CH₂OO "Bee-sting-like" attack at H₂, N₂ and CO₂.

ABSTRACT:

Context

We have computationally elucidated the mechanism for formation of H₂O, N₂O and CO₃ from the reactions of CH₂OO with H₂, N₂ and CO₂, respectively, by the direct attack of the terminal O atom of CH₂OO. This unique mechanism, which is characteristically "bee-sting-like" in nature, was found to be closely parallel to their reactions with the O(¹D) atom. Reactions with H₂ and CO₂ take place by side-on attack, while the N₂ reaction occurs by end-on attack with predicted barriers, 19.4, 13.1 and 25.3 kcal.mol^-1, respectively. The CO₂ reaction with CH₂OO was found to occur by producing the C_2v CO₃,

SUBMITTER: Trac HP 

PROVIDER: S-EPMC11258077 | biostudies-literature | 2024 Jul

REPOSITORIES: biostudies-literature