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- W2912167918 abstract "An experimental and theoretical study of the photoinduced homolysis of the carbon-chlorine bond in an ice matrix of chlorobenzene is presented. A condensed chlorobenzene film has been grown in situ and near edge X-ray fine structure (NEXAFS) spectra were collected after exposing the condensed film to a monochromatic photon beam centered at the 2822 eV resonant excitation of chlorine and at 2850 eV. The photoabsorption to the Cl 1s → σ* and Cl 1s → π* states has been measured and the hypothesis of free radical coupling reactions was investigated via time-dependent density functional theory (TD-DFT) and complete active space self-consistent field (CASSCF) calculations. Also, potential energy pathways to the C-Cl cleavage have been obtained at the CASSCF level to the Cl 1s → σ*, 1s → π*, and 1s → ∞ states. A strong dissociative character was only found for the Cl 1s → σ* resonance." @default.
- W2912167918 created "2019-02-21" @default.
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- W2912167918 date "2019-01-23" @default.
- W2912167918 modified "2023-09-23" @default.
- W2912167918 title "Soft X-ray Chlorine Photolysis on Chlorobenzene Ice: An Experimental and Theoretical Study" @default.
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- W2912167918 doi "https://doi.org/10.1021/acs.jpca.8b11530" @default.
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