Please use this identifier to cite or link to this item: http://hdl.handle.net/1942/46543
Full metadata record
DC FieldValueLanguage
dc.contributor.authorCasavola, Anna Rita-
dc.contributor.authorMORINI, Filippo-
dc.contributor.authorCastrovilli, Mattea Carmen-
dc.contributor.authorChiarinelli, Jacopo-
dc.contributor.authorCarlini, Laura-
dc.contributor.authorCartoni, Antonella-
dc.contributor.authorCatone, Daniele-
dc.contributor.authorBolognesi, Paola-
dc.contributor.authorRichter, Robert-
dc.contributor.authorMarinkovic, Bratislav-
dc.contributor.authorTosic, Sanja-
dc.contributor.authorAvaldi, Lorenzo-
dc.date.accessioned2025-08-11T11:53:57Z-
dc.date.available2025-08-11T11:53:57Z-
dc.date.issued2025-
dc.date.submitted2025-08-08T12:44:42Z-
dc.identifier.citationMolecules, 30 (14) (Art N° 2902)-
dc.identifier.urihttp://hdl.handle.net/1942/46543-
dc.description.abstractThe 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.-
dc.description.sponsorshipThis work was partially supported by the Italian Ministry of Foreign Affairs and International Cooperation, grants PGR 00220 “A nanoview of radiation-biomatter interaction” and PGR02090 “Making and breaking bonds with synchrotron radiation and storage-ring experiments”. J.C. and L.C. acknowledge support from PNRR-IR project EuPRAXIA Advanced Photon Sources—EuAPS (CUP I93C21000160006, IR0000030). F.M. acknowledges the VSC (Flemish Supercomputer Center), funded by the Research Foundation-Flanders (FWO) and the Flemish Government. We acknowledge funding through the project EUROFEL-ROADMAP ESFRI of the Italian Ministry of University and Research.-
dc.language.isoen-
dc.publisherMDPI-
dc.rights2025 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/).-
dc.subject.otherhalothane-
dc.subject.otherhalogen migration-
dc.subject.otherphotofragmentation-
dc.subject.otherappearance energy-
dc.titleHalogen Migration in the Photofragmentation of Halothane-
dc.typeJournal Contribution-
dc.identifier.issue14-
dc.identifier.volume30-
local.format.pages18-
local.bibliographicCitation.jcatA1-
dc.description.notesCasavola, 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.-
dc.description.notesannarita.casavola@cnr.it; filippo.morini@uhasselt.be;-
dc.description.notesmatteacarmen.castrovilli@cnr.it; jacopo.chiarinelli@cnr.it;-
dc.description.noteslaura.carlini@ism.cnr.it; antonella.cartoni@uniroma1.it;-
dc.description.notesdaniele.catone@cnr.it; paola.bolognesi@cnr.it;-
dc.description.notesrobert.richter@elettra.eu; bratislav.marinkovic@ipb.ac.rs;-
dc.description.notesseka@ipb.ac.rs; lorenzo.avaldi@ism.cnr.it-
local.publisher.placeMDPI AG, Grosspeteranlage 5, CH-4052 BASEL, SWITZERLAND-
local.type.refereedRefereed-
local.type.specifiedArticle-
local.bibliographicCitation.artnr2902-
dc.identifier.doi10.3390/molecules30142902-
dc.identifier.pmid40733169-
dc.identifier.isi001535661800001-
local.provider.typewosris-
local.description.affiliation[Casavola, Anna Rita; Castrovilli, Mattea Carmen; Chiarinelli, Jacopo; Carlini, Laura; Cartoni, Antonella; Bolognesi, Paola; Avaldi, Lorenzo] ISM CNR Ist Struttura Mat, Area Ric Roma 1, CP 10, I-00016 Monterotondo, Italy.-
local.description.affiliation[Morini, Filippo] UHasselt Hasselt Univ, Fac Sci, B-3590 Diepenbeek, Belgium.-
local.description.affiliation[Cartoni, Antonella] Sapienza Univ Rome, Dept Chem, Ple Aldo Moro 5, I-00185 Rome, Italy.-
local.description.affiliation[Catone, Daniele] ISM CNR Ist Struttura Mat, Area Ric Roma 2, Via Fosso Cavaliere 100, I-00133 Rome, Italy.-
local.description.affiliation[Richter, Robert] Sincrotrone Trieste, Area Sci Pk, I-34149 Trieste, Italy.-
local.description.affiliation[Marinkovic, Bratislav; Tosic, Sanja] Univ Belgrade, Inst Phys Belgrade, Lab Atom Collis Proc, Pregrevica 118, Belgrade 11080, Serbia.-
local.uhasselt.internationalyes-
item.fullcitationCasavola, 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 (2025) Halogen Migration in the Photofragmentation of Halothane. In: Molecules, 30 (14) (Art N° 2902).-
item.contributorCasavola, Anna Rita-
item.contributorMORINI, Filippo-
item.contributorCastrovilli, Mattea Carmen-
item.contributorChiarinelli, Jacopo-
item.contributorCarlini, Laura-
item.contributorCartoni, Antonella-
item.contributorCatone, Daniele-
item.contributorBolognesi, Paola-
item.contributorRichter, Robert-
item.contributorMarinkovic, Bratislav-
item.contributorTosic, Sanja-
item.contributorAvaldi, Lorenzo-
item.accessRightsOpen Access-
item.fulltextWith Fulltext-
crisitem.journal.eissn1420-3049-
Appears in Collections:Research publications
Files in This Item:
File Description SizeFormat 
Halogen Migration in the Photofragmentation of Halothane.pdfPublished version2.18 MBAdobe PDFView/Open
Show simple item record

Google ScholarTM

Check

Altmetric


Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.