The minimal-ABC trees with B1-branches

PLoS One. 2018 Apr 18;13(4):e0195153. doi: 10.1371/journal.pone.0195153. eCollection 2018.

Abstract

The atom-bond connectivity index (or, for short, ABC index) is a molecular structure descriptor bridging chemistry to graph theory. It is probably the most studied topological index among all numerical parameters of a graph that characterize its topology. For a given graph G = (V, E), the ABC index of G is defined as [Formula: see text], where di denotes the degree of the vertex i, and ij is the edge incident to the vertices i and j. A combination of physicochemical and the ABC index properties are commonly used to foresee the bioactivity of different chemical composites. Additionally, the applicability of the ABC index in chemical thermodynamics and other areas of chemistry, such as in dendrimer nanostars, benzenoid systems, fluoranthene congeners, and phenylenes is well studied in the literature. While finding of the graphs with the greatest ABC-value is a straightforward assignment, the characterization of the tree(s) with minimal ABC index is a problem largely open and has recently given rise to numerous studies and conjectures. A B1-branch of a graph is a pendent path of order 2. In this paper, we provide an important step forward to the full characterization of these minimal trees. Namely, we show that a minimal-ABC tree contains neither 4 nor 3 B1-branches. The case when the number of B1-branches is 2 is also considered.

Publication types

  • Research Support, Non-U.S. Gov't

MeSH terms

  • Algorithms*
  • Models, Theoretical*

Grants and funding

This work was supported by the National Natural Science Foundation of China (grant number 11701505 to Dr. Zhibin Du) and the Guangdong Provincial Natural Science Foundation of China (grant number 2014A030310277 to Dr. Zhibin Du). The funders had no role in study design, data collection and analysis, decision to publish, or preparation of the manuscript.