QSPR ANALYSİS OF OCTANES BY USİNG R TOPOLOGİCAL INDİCES

Çiftçi İ.

1. INTERNATIONAL MTSKHETA SCIENTIFIC RESEARCH AND INNOVATION CONGRESS, Mcheta, Gürcistan, 25 - 26 Ocak 2025, ss.259-260, (Özet Bildiri)

  • Yayın Türü: Bildiri / Özet Bildiri
  • Basıldığı Şehir: Mcheta
  • Basıldığı Ülke: Gürcistan
  • Sayfa Sayıları: ss.259-260
  • Van Yüzüncü Yıl Üniversitesi Adresli: Evet

Özet

Mathematical chemistry is a discipline that studies the molecular structure of a chemical substance as a graph and investigates mathematical questions using graph theory and computational techniques. The topological index is a crucial tool in this  subject that offers a numerical value to a network structure. It may be viewed as a mathematical operation that assigns a numerical value to represent the physico-chemical characteristics of a chemical compound. The most recently introduced indices based on the sum and the multiplication of degrees in a neighborhood are R topological indices. In this study, we initially examine the possible applicability of the R indices by investigating its predictive capacity of octane isomers. High

correlations were observed between entropy and acentiric factor properties and R indices of octanes. In addition, higher correlations were detected between R indices and Zagreb, Wiener and Randic indices of octanes. In light of these findings, it seems that R indices will have an important place in QSPR studies.

Keywords: QSPR, Octanes, Topological Indices, R Indices.