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VUV Photofragmentation of Chloroiodomethane: The Iso-CH2I-Cl and Iso-CH2Cl-I Radical Cation Formation.
The Journal of Physical Chemistry A ( IF 2.7 ) Pub Date : 2020-08-12 , DOI: 10.1021/acs.jpca.0c05754 Anna Rita Casavola 1 , Antonella Cartoni 1, 2 , Mattea Carmen Castrovilli 1 , Stefano Borocci 3, 4 , Paola Bolognesi 1 , Jacopo Chiarinelli 1 , Daniele Catone 5 , Lorenzo Avaldi 1
The Journal of Physical Chemistry A ( IF 2.7 ) Pub Date : 2020-08-12 , DOI: 10.1021/acs.jpca.0c05754 Anna Rita Casavola 1 , Antonella Cartoni 1, 2 , Mattea Carmen Castrovilli 1 , Stefano Borocci 3, 4 , Paola Bolognesi 1 , Jacopo Chiarinelli 1 , Daniele Catone 5 , Lorenzo Avaldi 1
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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]•+.
中文翻译：
氯代甲烷的VUV光碎裂：Iso-CH2I-Cl和Iso-CH2Cl-1自由基形成。
二卤甲烷XCH 2 Y（X和Y = F，Cl，Br和I）是一类涉及多个过程的化合物，这些过程导致卤素原子的释放，臭氧消耗和气溶胶颗粒的形成。对中性二卤甲烷进行了广泛的研究，但是涉及其自由基离子的化学物理性质和过程，如其分解途径，尚未得到全面研究。在这项工作中，已经使用VUV稀有气体放电灯和同步加速器辐射在9-21 eV的光子能量范围内探索了ClCH 2 I分子的光解离动力学。实验表明，在不同的碎片离子中，CH 2 I +和CH 2 Cl +分别对应于Cl损失和I损失，起着主导作用。ClCH 2 I的实验电离能以及CH 2 I +和CH 2 Cl +离子的出现能与在MP2 / CCSD（T）理论水平获得的理论结果一致。还进行了计算研究，以研究双键[ClCH 2 I] •+异构化为异氯碘甲烷异构体：[CH 2 I–Cl] •+和[CH 2 Cl–I] •+。
更新日期：2020-09-18
中文翻译：
氯代甲烷的VUV光碎裂：Iso-CH2I-Cl和Iso-CH2Cl-1自由基形成。
二卤甲烷XCH 2 Y（X和Y = F，Cl，Br和I）是一类涉及多个过程的化合物，这些过程导致卤素原子的释放，臭氧消耗和气溶胶颗粒的形成。对中性二卤甲烷进行了广泛的研究，但是涉及其自由基离子的化学物理性质和过程，如其分解途径，尚未得到全面研究。在这项工作中，已经使用VUV稀有气体放电灯和同步加速器辐射在9-21 eV的光子能量范围内探索了ClCH 2 I分子的光解离动力学。实验表明，在不同的碎片离子中，CH 2 I +和CH 2 Cl +分别对应于Cl损失和I损失，起着主导作用。ClCH 2 I的实验电离能以及CH 2 I +和CH 2 Cl +离子的出现能与在MP2 / CCSD（T）理论水平获得的理论结果一致。还进行了计算研究，以研究双键[ClCH 2 I] •+异构化为异氯碘甲烷异构体：[CH 2 I–Cl] •+和[CH 2 Cl–I] •+。
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