Dihalomethanes XCH2Y (X and Y= F, Cl, Br and I) are a class of compounds involved in several processes leading to the release of halogen atoms, ozone consumption and aerosol particle formation. Neutral dihalomethanes have been largely studied, but chemical physics properties and processes involving their radical ions, like the pathways of their decomposition, have not been completely investigated. In this work the photodissociation dynamics of the ClCH2I molecule has been explored in the photon energy range 9-21 eV using both VUV rare gas discharge lamps and synchrotron radiation. The experiments show that among the different fragment ions, CH2I+ and CH2Cl+, which correspond to the Cl- and I-losses, respectively, play a dominant role. The experimental ionization energy of ClCH2I and the appearance energies of the CH2I+ and CH2Cl+ ions are in agreement with the theoretical results obtained at the MP2/CCSD(T) level of theory. Computational investigations have been also performed to study the isomerization of geminal [ClCH2I].+ into the iso-chloroiodomethane isomers: [CH2I-Cl].+ and [CH2Cl-I].+.

VUV Photofragmentation of Chloroiodomethane: The Iso-CH2I–Cl and Iso-CH2Cl–I Radical Cation Formation / Casavola, Anna Rita; Cartoni, Antonella; Castrovilli, Mattea Carmen; Borocci, Stefano; Bolognesi, Paola; Chiarinelli, Jacopo; Catone, Daniele; Avaldi, Lorenzo. - In: JOURNAL OF PHYSICAL CHEMISTRY. A, MOLECULES, SPECTROSCOPY, KINETICS, ENVIRONMENT, & GENERAL THEORY. - ISSN 1089-5639. - 124:(2020), pp. 7491-7499. [10.1021/acs.jpca.0c05754]

VUV Photofragmentation of Chloroiodomethane: The Iso-CH2I–Cl and Iso-CH2Cl–I Radical Cation Formation

Cartoni, Antonella
;
2020

Abstract

Dihalomethanes XCH2Y (X and Y= F, Cl, Br and I) are a class of compounds involved in several processes leading to the release of halogen atoms, ozone consumption and aerosol particle formation. Neutral dihalomethanes have been largely studied, but chemical physics properties and processes involving their radical ions, like the pathways of their decomposition, have not been completely investigated. In this work the photodissociation dynamics of the ClCH2I molecule has been explored in the photon energy range 9-21 eV using both VUV rare gas discharge lamps and synchrotron radiation. The experiments show that among the different fragment ions, CH2I+ and CH2Cl+, which correspond to the Cl- and I-losses, respectively, play a dominant role. The experimental ionization energy of ClCH2I and the appearance energies of the CH2I+ and CH2Cl+ ions are in agreement with the theoretical results obtained at the MP2/CCSD(T) level of theory. Computational investigations have been also performed to study the isomerization of geminal [ClCH2I].+ into the iso-chloroiodomethane isomers: [CH2I-Cl].+ and [CH2Cl-I].+.
2020
iso-dihalomethanes; radical cation; theoretical calculations; photofragmentation; mass spectrometry
01 Pubblicazione su rivista::01a Articolo in rivista
VUV Photofragmentation of Chloroiodomethane: The Iso-CH2I–Cl and Iso-CH2Cl–I Radical Cation Formation / Casavola, Anna Rita; Cartoni, Antonella; Castrovilli, Mattea Carmen; Borocci, Stefano; Bolognesi, Paola; Chiarinelli, Jacopo; Catone, Daniele; Avaldi, Lorenzo. - In: JOURNAL OF PHYSICAL CHEMISTRY. A, MOLECULES, SPECTROSCOPY, KINETICS, ENVIRONMENT, & GENERAL THEORY. - ISSN 1089-5639. - 124:(2020), pp. 7491-7499. [10.1021/acs.jpca.0c05754]
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11573/1440887
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