Naslov
Characterization of molecular complexity

Autori
Randić, Milan ; Plavšić, Dejan

Izvornik
International Journal of Quantum Chemistry (0020-7608) 91 (2003), 1; 20-31

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

Ključne riječi
graphs; isomorphism; atoms; perception; symmetry; counts

Sažetak
We put forward a novel index of molecular complexity, delta, taking into account the symmetry of a molecular graph and the specificity of structural components considered. The xi index is defined as the sum of augmented valences of all mutually nonequivalent vertices in a molecular graph. The augmented valence of a vertex in a graph is the sum of its valence and valences of all neighboring vertices with the weight 1/2(d) depending on the distance, d, from the vertex. The xi index is examined on the set of octane isomers and some special classes of graphs. It is also compared with a certain number of alternative complexity measures considered in the literature.

Izvorni jezik
Engleski

Znanstvena područja
Kemija

POVEZANOST RADA