Optimizing predictive models for evaluating the F-temperature index in predicting the π-electron energy of polycyclic hydrocarbons, applicable to carbon nanocones

Abstract

Abstract In the fields of mathematics, chemistry, and the physical sciences, graph theory plays a substantial role. Using modern mathematical techniques, quantitative structure-property relationship (QSPR) modeling predicts the physical, synthetic, and natural properties of substances based only on their chemical composition. For a chemical graph, the temperature of a vertex is a local property introduced by Fajtlowicz (1988). A temperature-based graphical descriptor is structured based on temperatures of vertices. Involving a non-zero real parameter $$\beta$$ β , the general F-temperature index $$T_{\beta }$$ T β is a temperature index having strong efficacy. In this paper, we employ discrete optimization and regression analysis to find optimal value(s) of $$\beta$$ β for which the prediction potential of $$T_{\beta }$$ T β and the total $$\pi$$ π -electron energy $$E_{\pi }$$ E π of polycyclic hydrocarbons is the strongest. This, in turn, answers an open problem proposed by Hayat & Liu (2024). Applications of the optimal values for $$T_{\beta }$$ T β are presented a two-parametric family of carbon nanocones in predicting their $$E_{\pi }$$ E π with significantly higher accuracy.

Keywords

• Mathematical chemistry
• Discrete optimization model
• Temperature-based graphical index
• Structure-property model
• Total $$\pi$$ π -electron energy
• Carbon nanocone