DIKUL - logo
VSE knjižnice (vzajemna bibliografsko-kataložna baza podatkov COBIB.SI)
PDF
  • Predicting melting points of hydrocarbons by the Graovac-Pisanski index
    Črepnjak, Matevž ; Tratnik, Niko ; Žigert Pleteršek, Petra
    Theoretical molecular descriptors alias topological indices are a convenient means for expressing in a numerical form the chemical structure encoded in a molecular graph. The structure descriptors ... derived from molecular graphs are widely used in Quantitative Structure-Property Relationship (QSPR) and Quantitative Structure-Activity Relationship (QSAR). In this paper, we are interested in the Graovac-Pisanski index (also called modified Wiener index) introduced in 1991 by Graovac and Pisanski, which encounters beside the distances in a molecular graph also its symmetries. In the QSPR analysis we first calculate the Graovac-Pisanski index for different families of hydrocarbon molecules using a simple program and then we show a correlation with the melting points of considered molecules. We show that the melting points of the alkane series can be very effectively predicted by the Graovac-Pisanski index and for the rest of considered molecules (PAH's and octane isomers) the regression models are different, but we establish some correlation with the melting points for them as well.
    Vir: Fullerenes, nanotubes, and carbon nanostructures. - ISSN 1536-383X (Vol. 26, no. 5, 2018, str. 239-245)
    Vrsta gradiva - članek, sestavni del
    Leto - 2018
    Jezik - angleški
    COBISS.SI-ID - 23786504
    DOI

Vnos na polico