Quest for Molecular Graphs with Maximal Energy: A Computer Experiment

Abstract

If lambda(1), lambda(2),..., lambda(n) are the eigenvalues of a graph G, then the energy of G is defined as E(G) = the absolute value of lambda(1) + the absolute value of lambda(2) +.... + the absolute value of lambda(n). If G is a molecular graph, representing a conjugated hydrocarbon, then E(G) is closely related to the respective total pi-electron energy. It is not known which molecular graph with n vertices has maximal energy. With the exception of m = n - 1 and m = n, it is not known which molecular graph with n vertices and m edges has maximal energy. To come closer to the solution of this problem, and continuing an earlier study (J. Chem. Inf. Comput. Sci. 1999, 39, 984-996, ref 7), we performed a Monte Carlo-type construction of molecular (n,m)-graphs, recording those with the largest (not necessarily maximal possible) energy. The results of our search indicate that for even n the maximal-energy molecular graphs might be those possessing as many as possible six-membered cycles; for odd n such graphs seem to prefer both six- and five-membered cycles.