2025/01/11 by Emil Karaev, Dorothee Schaffner, Marius Gerlach +3 · 1 voice
Chemistry · Physics and Astronomy · #Advanced Chemical Physics Studies #Organic Chemistry Cycloaddition Reactions #Various Chemistry Research Topics
paper · pdf · doi:10.1002/hlca.202400197
openalex publication_date 2025/01/11 · openalex created_date 2025/01/12 · openalex updated_date 2026/07/25
Abstract We report a study on the photoionization of the C 6 H 6 isomer 3,4‐dimethylenecyclobutene, DMCB. The molecule is an intermediate in the formation of benzene from the propargyl radical self‐reaction, a suggested first step in the formation of polycyclic aromatic hydrocarbons and soot. From a threshold photoelectron spectrum we determine an adiabatic ionization energy of 8.75 eV. The geometry change upon ionization is associated with considerable vibrational activity, which is assigned to a symmetric in‐plane bending mode of the =CH 2 groups. A breakdown diagram shows that the dissociative photoionization resembles the one observed for benzene. Computations reveal that DMCB cation isomerizes to the benzene cation and dissociates from there.