Is there a hydride transfer between N2OH+ and saturated hydrocarbons?
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文摘
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 (CH+5, C2H+5, C2H+7, 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.