BOND RESONANCE ENERGY AND VERIFICATION OF THE ISOLATED PENTAGON RULE

摘要: The isolated pentagon rule (IPR) states that fullerenes with pentagons are kinetically much more stable than their fused counterparts. This can be verified in terms of a graph-theoretically defined bond resonance energy. In general, {pi} shared by two has large negative energy, thus contributing significantly to the increase kinetic instability or chemical reactivity molecule. existence such highly antiaromatic local structures sharply distinguishes IPR-violating from isolated-pentagon isomers. {pi}bonds many conjugated circuits but not relatively small aromatic circuits. 39 refs., 3 figs., 5 tabs.