Bond Ordering Relation. Incompatibility between Bonds, Essential Single/Double Bonds, and the Nonexistence of Kekulé Structures in Molecular Subgraphs
Tetsuo Morikawa · Journal of Chemical Information and Computer Sciences · 1996
An ordering relation between single and/or double bonds, such that one bond gives an order to another, on a set of Kekulé structures (perfect matchings) in hydrogen-suppressed molecular graphs is defined. By use of this binary relation, lemmas relating to both incompatibility between bonds and essential single/double bonds can be described. It is thus possible to estimate the nonexistence of Kekulé structures in a given molecular subgraph.