G-2025-43
Complete polyhedral description of chemical graphs of maximum degree at most 3
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Chemical graphs are simple undirected connected graphs, where vertices represent atoms in a molecule and edges represent chemical bonds.
A degree-based topological
index is a molecular descriptor used to study specific physicochemical
properties of molecules. Such an index is computed from the sum of the weights of the edges of a chemical graph, each edge
having a weight defined by a formula that depends only on the degrees of its endpoints.
Given any degree-based topological index and given two integers n
and m
, we are interested in determining chemical graphs of order n
and size m
that maximize or minimize the index. Focusing on chemical graphs with maximum degree at most 3, we show that this reduces to determining the extreme points of a polytope that contains at most 10 facets. We also show that the number of extreme points is at most 16, which means that
for any given n
and m
there are very few different classes of
extremal graphs, independently of the chosen degree-based topological index.
Published June 2025 , 24 pages
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