Zusammenhang von Graphentheorie und MO‐Theorie von Molekeln mit Systemen konjugierter Bindungen

Abstract

Abstract Relations between the simple form of MO‐theory (two parameter theory) and the theory of spectra of graphs are investigated. By the use of some theorems of graph theory it is shown that the spectra of energy eigenvalues given by the simple MO‐theory are determined besides of scale factors by the topology of the conjugated systems. Furthermore bond orders and charge orders are completely determined by the topology. A procedure for the calculation of the characteristic polynom and the characteristic vectors directly from the graph is given.