Fully-angular polyhex chains with minimal total π-electron energy

• DOI: 10.1016/j.jmaa.2006.03.081
• Publication Date: 2006-05-05T01:51:57Z
• Authors: Haizhen Ren; Fuji Zhang
• Keywords: Chain (unit); Total energy; Helicene

AbstractBy Hückel molecular orbital (HMO) theory, the calculation of the total energy of all π-electrons in conjugated hydrocarbons can be reduced to that of E(G)=|λ1|+|λ2|+⋯+|λn|, where λi are the eigenvalues of the corresponding graph G. Denote by Ψn the set of all fully-angular polyhex chains with n hexagons. In this paper, we show that Hn has the minimum total π-electron energy among chains in Ψn, where Hn is the helicene chain.