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The methylamine radical cation [CH3NH2]+˙ and its stable isomer the methylenammonium radical cation [CH2NH3]+˙

✍ Scribed by Willem J. Bouma; Judith M. Dawes; Leo Radom

Publisher
John Wiley and Sons
Year
1983
Tongue
English
Weight
339 KB
Volume
18
Category
Article
ISSN
1076-5174

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✦ Synopsis

The potential energy surface for the [ChN]" system has been investigated using ab initio molecular orbital calculations with large, polarization basis sets and incorporating valence-electron correlation. Two [CH,N]" isomers can be distinguished: the well known methylamhe radical cation, [CHmZ]'', and the less familiar methylenammonimn radical cation, [CHJVH3]". The latter is calculated to lie 8 kJ mol-' lower in energy. A substantial barrier (176 kJ mo1-l) is predicted for rearrangement of [CHm3]" to [CH3NHz]". In addition, a large barrier (202 kJ mol-*) is found for loss of a hydrogen radical from [CHJVH3]" via direct N-H bond cleavage to give the aminomethyl cation [CHmz]'. These results are consistent with the exktence of the methylenammonium ion [CHJVH3]" as a stable observable species. The barrier to loss of a hydrogen radical from [CHmz]" is calculated to be 140 kJ mo1-l.

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## Abstract The fast flow method with laser induced fluorescence detection of CH~3~C(O)CH~2~ was employed to obtain the rate constant of __k__~1~ (298 K) = (1.83 ± 0.12 (1σ)) × 10^10^ cm^3^ mol^−1^ s^−1^ for the reaction CH~3~C(O)CH~2~ + HBr ↔ CH~3~C(O)CH~3~ + Br (1, −1). The observed reduced react