Naslov
Coding and Ordering Kekulé Structures

Autori
Miličević, Ante ; Nikolić, Sonja ; Trinajstić, Nenad

Izvornik
Journal of chemical information and computer sciences (0095-2338) 44 (2004); 415-421

Vrsta, podvrsta i kategorija rada
Radovi u časopisima, članak, znanstveni

Ključne riječi
Kekulé structures; for coding and ordering Kekulé structures; polycyclic conjugated systems

Sažetak
The concept of numerical Kekulé structures is used for coding and ordering geometrical (standard) Kekulé 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 Kekulé structures can be obtained for any class of polycyclic conjugated systems that possesses standard Kekulé structures. The reconstruction of standard Kekulé 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 Kekulé structures: the Wiswesser code for the benzenoid and the numerical code for its Kekulé structure. There is an additional problem with pericondensed benzenoid hydrocarbons ; there appear numerical Kekulé structures that correspond to two (or more) geometrical Kekulé structures. However, this problem can also be resolved.

Izvorni jezik
Engleski

Znanstvena područja
Kemija

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