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• W2894536057 endingPage "8457" @default.
• W2894536057 startingPage "8446" @default.
• W2894536057 abstract "The five unimolecular HX and DX (X = F, Cl) elimination pathways of CD2ClCHFCl* were examined using a chemical activation technique; the molecules were generated with 92 kcal mol-1 of vibrational energy in a room-temperature bath gas by a combination of CD2Cl and CHFCl radicals. The total unimolecular rate constant was 9.7 × 107 s-1, and branching fractions for each channel were 0.52 (2,1-DCl), 0.29 (1,1-HCl), 0.10 (2,1-DF), 0.07 (1,1-HF), and 0.02 (1,2-HCl). Comparison of the individual experimental rate constants to calculated statistical rate constants gave threshold energies for each process as 63, 72, 66, 73, and 70 kcal mol-1, listed in the same order as the branching fractions. The 1,1-HCl and 1,1-HF reactions gave carbenes, CD2Cl(F)C: and CD2Cl(Cl)C:, respectively, as products, which have hydrogen-bonded complexes with HCl or HF in the exit channel of the potential energy surface. These carbenes have energy in excess of the threshold energy for D atom migration to give CDCl═CDF and CDCl═CDCl, and the subsequent cis-trans isomerization rates of the dihaloethenes can provide information about energy disposal by the 1,1-HX elimination reactions. Electronic structure calculations provide information for transition states of CD2ClCHFCl and hydrogen-bonded complexes of carbenes with HF and HCl. In addition, D atom migration in both free carbenes and in complexes formed by the carbene hydrogen bonding to HCl or HF is explored." @default.
• W2894536057 created "2018-10-05" @default.
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• W2894536057 date "2018-09-28" @default.
• W2894536057 modified "2023-09-23" @default.
• W2894536057 title "Analysis of the Five Unimolecular Reaction Pathways of CD₂ClCHFCl with Emphasis on CD₂Cl(F)C: and CD₂Cl(Cl)C: Formed by 1,1-HCl and 1,1-HF Elimination" @default.
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• W2894536057 doi "https://doi.org/10.1021/acs.jpca.8b06680" @default.
• W2894536057 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/30261723" @default.
• W2894536057 hasPublicationYear "2018" @default.
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