Algebraic Kekulé structures of benzenoid hydrocarbons

J Chem Inf Comput Sci. 2004 Mar-Apr;44(2):296-9. doi: 10.1021/ci030417z.

Abstract

An algebraic Kekulé structure of a benzenoid hydrocarbon is obtained from an ordinary Kekulé structure by inscribing into each hexagon the number of pi-electrons which (according to this Kekulé structure) belong to this hexagon. We show that in the case of catafusenes, there is a one-to-one correspondence between ordinary and algebraic Kekulé structures. On the other hand, in the case of perifusenes, one algebraic Kekulé structure may correspond to several ordinary Kekulé structures.