Y. Hannachi et al., REACTION OF BORON ATOMS WITH ETHYLENE - AB-INITIO STUDY OF THE BORIRANE RADICAL, Chemical physics letters, 250(3-4), 1996, pp. 421-427
Ab initio self-consistent field theory, second-order Moller-Plesset pe
rturbation theory, hybrid density functional theory (B3LYP), coupled c
luster theory including single and double excitations and with non-ite
rative inclusion of triple excitations calculations have been used to
examine the structure, vibrational properties and bonding of the borir
ane radical which has (2)A(1) electronic structure. This species is bo
und by about 40 kcal/mol with respect to the B+C2H4 ground states. For
a comparison, CCSD calculations have been performed on both the borir
ane molecule and the Pi-complexes for which the electronic structure c
orrelates with the ethylene and boron ground states. The B-2(2) Pi-com
plex is bound by about 13 kcal/mol while the B-2(1) complex is weakly
bound and the (2)A(1) complex is not bound at all with respect to B+C2
H4 Vibrational frequencies and infrared intensities have been calculat
ed at different levels of theory for the borirane radical in order to
help its experimental identification.