Molecular trees with extremal values of the second Sombor index

Abstract: A new geometric background of graph invariants was introduced by Gutman, of which the simplest is the second Sombor index $SO_2$, defined as $SO_2=SO_2(G)=\sum_{uv\in E}\frac{|d^2_G(u)-d^2_G(v)|}{d^2_G(u)+d^2_G(v)}$, where $G = (V, E)$ is a simple graph and $d_G(v)$ denotes the degree of $v$ in $G$. In this paper, the chemical applicability of the second Sombor index is investigated and it is shown that the the second Sombor index is useful in predicting physicochemical properties with high accuracy compared to some well-established and often used indices. Also, we obtain a bound for the second Sombor index among all (molecular) trees with fixed numbers of vertices, and characterize those molecular trees achieving the extremal value.