Investigation of HMO spectra of Hückel and Möbius type cyclacenes

Abstract

The Hückel molecular orbital spectra (HMO) of Hückel- and Mobius-type cyclacenes having 3-15 benzenoid rings were investigated and it was found that certain eigenvalues are topologically invariant, whereas others exhibit topological periodicity. For example, Hückel-type cyclacenes having 2r (r: 2,3,4,...) benzenoid rings which possess nonbonding molecular orbitals (NBMO) and are thus expected to be open shell structures.