Y. Hannachi et al., AB-INITIO STUDY OF THE INSERTION PRODUCT OF THE BORON METHANE REACTION - CH3BH, Journal of physical chemistry, 98(28), 1994, pp. 6950-6954
Ab initio self-consistent-field (SCF), second-order Moller-Plesset (MP
2) and coupled cluster theory including single and double excitations
(CCSD) calculations have been used to examine the structure and to hel
p in the assignment of the vibrational absorption of the primary inser
tion product in the boron-methane reaction. Unlike CH3AlH, CH3BH has n
o symmetry; C-s structures are first-order saddle points, the imaginar
y frequency being the torsional mode around the B-C bond. The insertio
n reaction is exothermic by about 50 kcal/mol. The energetics of sever
al CH3BH dissociation or rearrangement channels have been examined. Di
ssociation into CH2BH + H or rearrangement to CH2BH2 is energetically
favorable. This agree with recent matrix isolation study: CH2BH and CH
2BH2 were the major products after reaction of boron with methane. The
title species can be identified experimentally by its strongest calcu
lated IR band at 2680 cm(-1) (CCSD/DZP) corresponding to the B-H stret
ching mode.