TY - JOUR
T1 - Is there a hydride transfer between N2OH+ and saturated hydrocarbons?
AU - Mestres, Jordi
AU - Duran, Miquel
AU - Bertrán, Juan
AU - Ballesteros, Emilio
AU - Herreros, Marta
AU - Abboud, José Luis M.
PY - 1995/3/1
Y1 - 1995/3/1
N2 - 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.
AB - 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.
U2 - 10.1016/0301-0104(94)00384-M
DO - 10.1016/0301-0104(94)00384-M
M3 - Article
SN - 0301-0104
VL - 192
SP - 99
EP - 110
JO - Chemical Physics
JF - Chemical Physics
IS - 2
ER -