Multicenter Wiener indices and their applications

Abstract

The Wiener index W can be viewed as a molecular structure descriptor composed of increments representing interactions between pairs of atoms. A generalization of the W are the Steiner-Wiener indices kW, k=3,4,.... In the quantity Wk, interactions between k-tuples of atoms play role, based on the concept of Steiner distance. It is shown that the term W+λWk provides an approximation for the boiling points of alkanes better than W itself. The best such approximation is obtained for k=7.

Keywords

• Wiener index
• multicenter Wiener index
• Steiner distance
• Steiner-Wiener index
• molecular graph