Naslov
Novel graphical matrix and distance-based molecular descriptors

Autori
Randić, Milan ; Basak, Nabamita ; Plavšić, Dejan

Izvornik
Croatica chemica acta (0011-1643) 77 (2004), 1-2; 251-257

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

Ključne riječi
molecular descriptor; double invariant; Wiener index; Wiener-Wiener number; graphycal matrix; total steric energy

Sažetak
We draw attention to graphical matrices as a source of numerous structural invariants that could be used as predictor variables in QSPR and QSAR studies of molecules. In particular, we put forward a novel graphical matrix G associated with a molecule whose off-diagonal element G_ij is the subgraph of the corresponding molecular graph obtained from it by deleting vertices i and j. Several molecular descriptors have been extracted from the G matrix and its numerical realization, the G_w matrix, based on the Wiener index. The usability of the extracted "double" invariants as predictor variables in QSPR studies of molecules has been tested on the total steric energies of octane isomers.

Izvorni jezik
Engleski

Znanstvena područja
Kemija

POVEZANOST RADA