Directed toward the Development of a Unified Structure Theory of Polycyclic Conjugated Hydrocarbons: The Aufbau Principle in Structure/Similarity Studies

This work introduces two new concepts applicable to structure/similarity studies of conjugated hydrocarbons: (1) The first concept deals with orthogonal strongly subspectral series of molecular graphs and their properties. (2) In the second concept, if a relationship exists among set of strongly subspectral molecular graphs, then an equivalent relationship exists among the complementary molecular graphs of that set. Two sets of triplet series having strongly subspectral molecular graphs are presented. Collections of subspectral molecular graphs and their eigenvalues are tabulated for the first time.