VUV Photofragmentation of Chloroiodomethane: The Iso-CH2I–Cl and Iso-CH2Cl–I Radical Cation Formation
| Autor: | Jacopo Chiarinelli, Daniele Catone, Paola Bolognesi, Lorenzo Avaldi, Mattea Carmen Castrovilli, Antonella Cartoni, Anna Rita Casavola, Stefano Borocci |
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| Jazyk: | angličtina |
| Rok vydání: | 2020 |
| Předmět: |
Ozone
010304 chemical physics Photofragmentation 010402 general chemistry Photochemistry Chloroiodomethane 01 natural sciences Article 0104 chemical sciences chemistry.chemical_compound chemistry Radical ion 0103 physical sciences Halogen Halomethane Particle Physical and Theoretical Chemistry iso-dihalomethanes radical cation theoretical calculations photofragmentation mass spectrometry |
| Zdroj: | The Journal of Physical Chemistry. a The journal of physical chemistry. A. (Online) 124 (2020): 7491–7499. doi:10.1021/acs.jpca.0c05754 info:cnr-pdr/source/autori:Casavola A.R.; Cartoni A.; Castrovilli M.C.; Borocci S.; Bolognesi P.; Chiarinelli J.; Catone D.; Avaldi L./titolo:VUV Photofragmentation of Chloroiodomethane: The Iso-CH2I-Cl and Iso-CH2Cl-I Radical Cation Formation/doi:10.1021%2Facs.jpca.0c05754/rivista:The journal of physical chemistry. A. (Online)/anno:2020/pagina_da:7491/pagina_a:7499/intervallo_pagine:7491–7499/volume:124 |
| DOI: | 10.1021/acs.jpca.0c05754 |
| Popis: | 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]o+ into the iso-chloroiodomethane isomers: [CH2I-Cl]o+ and [CH2Cl-I]o+. |
| Databáze: | OpenAIRE |
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