Abstract
The concept of numerical Kekule structures is used for coding and ordering geometrical (standard) Kekule structures of several classes of polycyclic conjugated molecules: catacondensed, pericondensed, and fully arenoid benzenoid hydrocarbons, thioarenoids, and [N]phenylenes. It is pointed out that the numerical Kekule structures can be obtained for any class of polycyclic conjugated systems that possesses standard Kekule structures. The reconstruction of standard Kekule structures from the numerical ones is straightforward for catacondensed systems, but this is not so for pericondensed benzenoid hydrocarbons. In this latter case, one needs to use two codes to recover the geometrical Kekule structures: the Wiswesser code for the benzenoid and the numerical code for its Kekule structure. There is an additional problem with pericondensed benzenoid hydrocarbons; there appear numerical Kekule structures that correspond to two (or more) geometrical Kekule structures. However, this problem can also be resolved.
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