Halogen Migration in the Photofragmentation of Halothane.

ABSTRACT: The photofragmentation of halothane (CF₃CHBrCl) was studied with synchrotron radiation by photoionization efficiency (PIE) measurements and photoelectron-photoion coincidence (PEPICO) experiments, as well as by a theoretical exploration of potential energy surfaces. Among the other fragments, the formation of the CHClF⁺ and CHBrF⁺ ions, which involves the transfer of a F atom between the two moieties of the parent molecule, was observed. To understand the mechanisms leading to the halogen migration, a detailed theoretical study of the production of CHClF⁺, m/z 67⁺, based on DFT calculations and natural bond orbital (NBO) analysis was conducted. The results contribute to the understanding of the photochemistry of halothane

SUBMITTER: Casavola AR 

PROVIDER: S-EPMC12299474 | biostudies-literature | 2025 Jul

REPOSITORIES: biostudies-literature