Please use this identifier to cite or link to this item: http://hdl.handle.net/1942/46543
Title: Halogen Migration in the Photofragmentation of Halothane
Authors: Casavola, Anna Rita
MORINI, Filippo 
Castrovilli, Mattea Carmen
Chiarinelli, Jacopo
Carlini, Laura
Cartoni, Antonella
Catone, Daniele
Bolognesi, Paola
Richter, Robert
Marinkovic, Bratislav
Tosic, Sanja
Avaldi, Lorenzo
Issue Date: 2025
Publisher: MDPI
Source: Molecules, 30 (14) (Art N° 2902)
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, its polluting behavior in the high atmosphere, and the formation of highly reactive species.
Notes: Casavola, AR (corresponding author), ISM CNR Ist Struttura Mat, Area Ric Roma 1, CP 10, I-00016 Monterotondo, Italy.; Morini, F (corresponding author), UHasselt Hasselt Univ, Fac Sci, B-3590 Diepenbeek, Belgium.
annarita.casavola@cnr.it; filippo.morini@uhasselt.be;
matteacarmen.castrovilli@cnr.it; jacopo.chiarinelli@cnr.it;
laura.carlini@ism.cnr.it; antonella.cartoni@uniroma1.it;
daniele.catone@cnr.it; paola.bolognesi@cnr.it;
robert.richter@elettra.eu; bratislav.marinkovic@ipb.ac.rs;
seka@ipb.ac.rs; lorenzo.avaldi@ism.cnr.it
Keywords: halothane;halogen migration;photofragmentation;appearance energy
Document URI: http://hdl.handle.net/1942/46543
e-ISSN: 1420-3049
DOI: 10.3390/molecules30142902
ISI #: 001535661800001
Rights: 2025 by the authors. Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (https://creativecommons.org/ licenses/by/4.0/).
Category: A1
Type: Journal Contribution
Appears in Collections:Research publications

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