1. Skancke, A. and Liebman, J.F. (1994) J. Phys. Chem. 98 13215.
2. ĆernuĆgák, I., Beck, S and Bartlett, R.J. (1992), J. Phys. Chem. 96, 10284; ĆernuĆgák, I. and Lischka, H. (1995) Chem. Phys. Lett. 241 261.
3. Deakyne, C.A. and Liebman, J.F. (1991) J. Mol. Struct. (Theochem) 235 343.
4. In “study 2” the possibility of a triplet species was not considered, while in “study 1” the possibility of the isomeric isocarbonyl “H-B-O-C” was likewise not discussed.
5. This follows from the charge on the “new, carbon-containing” acceptor as well as expected σ, π and π* MO compositions in terms of coefficients on C and on N, O and F AOs in the diatomic.