A theoretical study of the C2H, C2F and C2Cl radicals and their positive ions
โ Scribed by A. Largo; C. Barrientos
- Publisher
- Elsevier Science
- Year
- 1989
- Tongue
- English
- Weight
- 995 KB
- Volume
- 138
- Category
- Article
- ISSN
- 0301-0104
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๐ SIMILAR VOLUMES
The addition reactions of CC13 radicals with cis-CzClzHz, trans-CzClzHz, and CzC13H in liquid cyclohexane-CC14 mixtures were studied between 323 and 448 K. The Arrhenius parameters of these reactions were competitively determined versus H-atom transfer from cyclohexane and addition to C2C14. The pre
Rate constants for the reactions of atomic oxygen ( 0 3 P ) with C&3F, C&IaCl,C@3Br, 1, l-CzHzFz, and I ,2-C&IzFz have been measured at 307' K using a discharge-flow system coupled to a mass spectrometer. The rate constants for these reactions are (in units of 1011cm3mole-1s-1)2.63 &0.38,5.22 =tO0.2
The successive C-H bond dissociation energies of CH,, &Hz. C2H4, and H&O (ketene) are determined using large basis sets and a high level of correlation treatment. For CHI, C2H2, and C2H4 the computed values are in excellent agreement with experiment. Using our results we recommend 107.9 +2.0 and 96.
Ab initio molecular orbltal calculations on the transitton states and barrter heights for the addition of atomtc hydrogen to sllaethylene are carried out. The activation energy for the addition to the silicon site is lower than that to the carbon site, wlnle the exothermicity 1s smaller.