MOLECULAR GEOMETRY AND BOND ENERGY .3. CYCLOOCTATETRAENE AND RELATED COMPOUNDS

The LCAO-MO-SCF-PPP (π + σ) method, developed in parts I and II1 of this series, for conjugated hydrocarbons, has been applied to eight-membered ring compounds. The variations in the predicted bond lengths of these compounds are discussed; the neutral rings are compared with the dianions and dications. The stabilization energy per CC bond (SECC), derived from the calculated π and σ bond energies, suggests that any composite ring unit that can accommodate approximately “4n + 2” π electrons will greatly stabilize the molecule in which it occurs. © 1969, American Chemical Society. All rights reserved.