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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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Halogen Migration in the Photofragmentation of Halothane.pdf | Published version | 2.18 MB | Adobe PDF | View/Open |
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