The detailed dissociation mechanism of diborane (B2H6) in dimethyl sulfide
(Me2S) media has been studied at the levels of B3LYP/6-311G**//B3LYP/6-31G*
and B3PW91/6-311G**//B3PW91/6-31G*. All the calculations predict a two-ste
p mechanism for the dissociation and only one II-bridge bond is broken in e
ach. In comparison with the dissociation of B2H6 in vacuum or in hydrocarbo
n media, the participation of Me2S significantly lowers the activation barr
iers in the process. The barriers are even more lowered when solvent effect
is embraced. (C) 2000 Elsevier Science B.V. Ail rights reserved.