Computational Investigation of Substituent Effects on the Alcohol + Carbonyl Channel of Peroxy Radical Self- and Cross-Reactions.

ABSTRACT: Organic peroxy radicals (RO₂) are key intermediates in atmospheric chemistry and can undergo a large variety of both uni- and bimolecular reactions. One of the least understood reaction classes of RO₂ are their self- and cross-reactions: RO₂ + R'O₂. In our previous work, we have investigated how RO₂ + R'O₂ reactions can lead to the formation of ROOR' accretion products through intersystem crossings and subsequent recombination of a triplet intermediate complex ³(RO···OR'). Accretion products can potentially have very low saturation vapor pressures, and may therefore participate in the formation of aerosol particles. In this work, we investigate the competing H-shift channel, which leads to the formation of more vo

SUBMITTER: Hasan G 

PROVIDER: S-EPMC9969516 | biostudies-literature | 2023 Feb

REPOSITORIES: biostudies-literature