Jack E. Graver and Elizabeth J. Hartung (PhD '12)
Abstract: A Kekulé structure for a benzenoid or a fullerene Γ is a set of edges K such that each vertex of Γ is incident with exactly one edge in K , i.e. a perfect matching. All fullerenes admit a Kekulé structure; however, this is not true for benzenoids. In this paper, we develop methods for deciding whether or not a given benzenoid admits a Kekulé structure by constructing Kekulé structures that have a high density of benzene rings. The benzene rings of the Kekulé structure K are the faces in Γ that have exactly three edges in K . The Fries number of Γ is the maximum number of benzene rings over all possible Kekulé structures for Γ and the set of benzene rings giving the Fries number is called a Fries set. The Clar number is the maximum number of independent benzene rings over all possible Kekulé structures for Γ and the set of benzene rings giving the Clar number is called a Clar set. Our method of constructing Kekulé structures for benzenoids generally gives good estimates for the Clar and Fries numbers, often the exact values.
Journal: Journal of Mathematical Chemistry, 2014
DOI: 10.1007/s10910-013-0304-y