Ab Initio Rotational and Vibrational Spectroscopy of C₃H₅ Radicals at the Coupled Cluster Level.

ABSTRACT: Combustion and pyrolysis processes of allene and propyne are known to involve radicals with the structural formula C₃H₅, the most stable of which is the classic resonance-stabilized allyl radical. In addition to allyl, four other isomers of C₃H₅ are possible: the propene derivatives Z-1-propenyl, E-1-propenyl, and 2-propenyl, as well as the cyclopropane derivative cyclopropyl. Among these 5 species, the allyl radical has been extensively studied both theoretically and spectroscopically; however, little is known about the spectroscopy of the cyclopropyl radical, and virtually no experimental spectroscopic data are available for the remaining three. Here, we carry out an ab initio investigation of the C₃H₅ radica

SUBMITTER: Crabtree KN 

PROVIDER: S-EPMC11789146 | biostudies-literature | 2025 Jan

REPOSITORIES: biostudies-literature