BEBO Calculations. II. Arrhenius Parameters and Kinetic Isotope Effects for the Reactions of CH3 and CF3 Radicals with NH3
- 15 October 1972
- journal article
- research article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 57 (8), 3228-3234
- https://doi.org/10.1063/1.1678743
Abstract
The three‐atom BEBO model has been used to calculate Arrhenius parameters, tunneling corrections and kinetic isotope effects for the reactions of CH3 and CF3 radicals with NH3. The theoretical values are compared with the corresponding experimental results, and the polarity of the substrate, the effect of variation of the Pauling constant, the role of tunneling, and the rates of the reverse reactions are examined.Keywords
This publication has 8 references indexed in Scilit:
- BEBO Calculations. I. Activation Energies and Kinetic Isotope Effects for the Reactions of CH3 and CF3 Radicals with HCl and H2SThe Journal of Chemical Physics, 1972
- The reaction of trifluoromethyl radicals with ammoniaInternational Journal of Chemical Kinetics, 1970
- Kinetics of the reaction of trifluoromethyl radicals with ammoniaThe Journal of Physical Chemistry, 1969
- Attack of trifluoromethyl radicals on ammonia and ammonia-d3Transactions of the Faraday Society, 1969
- Methyl and trifluoromethyl radical attack on methyl formate: isotope effects and reactivities at different sitesTransactions of the Faraday Society, 1969
- Kinetics of hydrogen abstraction from hydrazine, ammonia and trideuteroammoniaTransactions of the Faraday Society, 1964
- Activation Energies from Bond Energies. I. Hydrogen Transfer ReactionsJournal of the American Chemical Society, 1963
- The Reactions of Methyl Radicals. IV. The Abstraction of Hydrogen Atoms from Cyclic Hydrocarbons, Butynes, Amines, Alcohols, Ethers, and AmmoniaThe Journal of Chemical Physics, 1951