Abstract:

An approximation was developed to predict the absorption spectra of conjugated molecules based on a particle in one-dimensional box model and the simple Hückel molecular orbital theory. The formula was applied to treatment of benzenes and graphenes to elucidate the mechanism that pi bonds in these molecules presented the properties of metal bonds.

Key words: Conjugated molecules, Particle in one-dimentional box model, Hü, ckel molecular orbital theory, Molecular spectra