ELECTRONIC STRUCTURE OF BORON TRIFLUORIDE

The electronic structure of boron trifluoride has been calculated ab initio by using extended basis sets of Gaussian type atomic orbitals. By variation of the B-F bond length a minimum energy situation was found at 1.306 å (experimental 1.31 å). Calculations on the pyramidal (reorganised) form of the molecule led to a reorganisation energy of 34.2 kcal mole-1. The π localisation energy was found to be 50.4 kcalmole-1. Both the latter energy and the π charge distribution are in good agreement with results from a previous Pariser-Parr-Pople calculation. The calculated quantities are used to discuss the energetics of donor-acceptor complex formation. © 1969 Springer-Verlag.