A high-level calculation of the proton affinity of diborane

The experimental proton affinity of diborane (B2H6) is based on an unstable species, B2H7+, which has been observed only at low temperatures. The present work calculates the proton affinity of diborane using the Gaussian-3 method and other high-level compound ab initio methods as a check of the experimental value. The present value of the proton affinity of diborane is thus reported at 147.7 kcal/mol, compared with the experimental value of 147 4 kcal/mol. However, the experimental value was found to be based on two values, each of which are presently held in error by 12 kcal/mol, but in opposite directions. (C) 2003 Elsevier B.V. All rights reserved.