Extremal chemical trees

Abstract

A variety of molecular-graph-based structure-descriptors were proposed, in particular the Wiener index W, the largest graph eigenvalue λ1, the connectivity index χ, the graph energy E and the Hosoya index Z, capable of measuring the branching of the carbon-atom skeleton of organic compounds, and therefore suitable for describing several of their physico-chemical properties. We now determine the structure of the chemical trees (= the graph representation of acyclic saturated hydrocarbons) that are extremal with respect to W, λ1, E, and Z, whereas the analogous problem for χ was solved earlier. Among chemical trees with 5, 6, 7, and 3k + 2 vertices, k = 2, 3,..., one and the same tree has maximum λ1 and minimum W, E, Z. Among chemical trees with 3k and 3k + 1 vertices, k = 3, 4,..., one tree has minimum W and maximum λ1 and another minimum E and Z.