Some Quantum Chemical Quantities of the Topological ReferenceSystems for the Hiickel Annulene and the Methius Annulene

Abstract

The topological reference systems of the ring molecules (such as the Hückel annulene and the Möbius annulene) with same atoms and without the bond alternation are studied by using the propag ator method under the Hückel approximation. Some quantum chemical quantities (such as the total π electron energy, the total π electron density, the bond order, the self-atom polarizability and the frontier electron density) of the Hückel annulene, the Möbius annulene, and their topological reference systems are obtained in analytical formulae. Consequences of the cyclic structure for the energy stabilization and chemical reactivity of the Hückel annulene and the Möbius annulene are discussed by using the indexes. Reasonable agreement is found between our theoretical results and experiments.