Hydrogen ejection from hydrocarbons: Characterization and relevance in soot formation and interstellar chemistry.

ABSTRACT: Polycyclic aromatic hydrocarbons (PAHs) play a major role in the chemistry of combustion, pyrolysis, and the interstellar medium. Production (or activation) of radical PAHs and propagation of their resulting reactions require efficient dehydrogenation, but the preferred method of hydrogen loss is not well understood. Unimolecular hydrogen ejection (i.e., direct C─H bond fission) and bimolecular radical abstraction are two main candidate pathways. We performed a computational study to characterize the role of H ejection, particularly as a driver for radical-centric hydrocarbon-growth mechanisms and particle formation. Electronic structure calculations establish that C─H bond strengths span a broad range of energies, which can be weaker than 30 kcal/mol in some C₉ and C₁₃

SUBMITTER: Hendrix J 

PROVIDER: S-EPMC11665904 | biostudies-literature | 2024 Dec

REPOSITORIES: biostudies-literature