Topological Effect on MO Energies, IX1 On Topologically Related l,4-Dibora-2,3-diazarine and l,4-Dibora-2,5-diazarine

Dedicated to Prof. Dr. R oland Köster on the occasion o f his 60th birthday Z. Naturforsch. 39b, 1053-1057 (1984); received March 20, 1984 Topological-effect-on-molecular-orbitals (TEMO) theorem, ab initio Calculations, Dibora-diazarines Minimal STO-NG (N = 3, 4 and 6 ) basis set non-empirical HF SCF MO calculations have been performed for topologically related l,4-dibora-2,3-diazarine (S) and l,4-dibora-2,5-diazarine (T). The equilibrium geometries of these S and T isomers have been computed by symmetry-constraint geometry optimizations using the STO-3G basis set. The calculations lead to the prediction that: i) the T isomer is about 48 kJ/mole less stable than the S isomer, and ii) the jr-MO energy patterns of the S and T isomers are in complete agreement with the TEMO theorem, while the bonding a-MO eigenvalues exhibit four inversion points.