Is there a hydride transfer between N<inf>2</inf>OH<sup>+</sup> and saturated hydrocarbons?

Jordi Mestres, Miquel Duran, Juan Bertrán, Emilio Ballesteros, Marta Herreros, José Luis M. Abboud

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Abstract

Various reaction mechanisms for the reaction between N2OH+ and CH4 have been explored theoretically at the MP2 6-31G** level. Also computed were the structure and thermodynamic state functions for several neutral molecules, notably N2O, CH4 and C2H6 and ions (CH5+, C2H5+, C2H7+, N2OH+). These results were combined with a Fourier transform ion cyclotron resonance study of the reactions of N2OH+ with CH4 or C2H6. Both studies suggest that the title hydride transfer, while thermodynamically favorable, is not Kinetically preferred under thermal conditions in the gas phase. © 1995.
Original languageEnglish
Pages (from-to)99-110
JournalChemical Physics
Volume192
Issue number2
DOIs
Publication statusPublished - 1 Mar 1995

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    Mestres, J., Duran, M., Bertrán, J., Ballesteros, E., Herreros, M., & Abboud, J. L. M. (1995). Is there a hydride transfer between N<inf>2</inf>OH<sup>+</sup> and saturated hydrocarbons? Chemical Physics, 192(2), 99-110. https://doi.org/10.1016/0301-0104(94)00384-M