The isolated-pentagon rule and nice substructures in fullerenes

Abstract

After fullerenes were discovered, Kroto in 1987 proposed first the isolated-pentagon rule (IPR): the most stable fullerenes are those in which no two pentagons share an edge, that is, each pentagon is completely surrounded by hexagons. To now the structures of the synthesized and isolated (neutral) fullerenes meet this rule. The IPR can be justified from local strain in geometry and π-electronic resonance energy of fullerenes. If two pentagons abut in a fullerene, a 8-circuit along the perimeter of the pentalene (a pair of abutting pentagons) occurs. This paper confirms that such a 8-circuit is always a conjugated cycle of the fullerene in a graph-theoretical approach. Since conjugated circuits of length 8 destabilize the molecule in conjugated circuit theory, this result gives a basis for the IPR in π-electronic resonance. We also prove that each 6-circuit (hexagon) and each 10-circuit along the perimeter of a pair of abutting hexagons are conjugated. Two such types of conjugated circuit satisfy the (4n + 2)-rule, and thus stabilise the molecule.