Sigma bond activation by cooperative interaction with s2 atoms: B+ + nCH4, n = 1, 2
Abstract
Ab
initio investigations at the MP2 and CCSD(T) level with augmented double and triple
zeta basis sets have identified various stationary points on the B+/nCH4, n
= 1,
2 hypersurfaces. The electrostatic complexes show a strong variation in the sequential binding
energy with De for the loss of one CH4
moleucle calculated to be 16.5 and 6.8
kcal mol−1
for the n
= 1 and n
= 2 complexes, respectively. The covalent molecular ion,
CH3BH+, is found to have the expected C3v geometry and to be strongly
bound by 84.0 kcal mol−1 with respect to B+
+ CH4. The interaction of CH4 with CH3BH+
is qualitatively
very similar to the interaction of CH4
with HBH+, however, the binding is only
about 50% as strong due to the electron donating characteristic of the