Graph entropies, enumeration of circuits, walks and topological properties of three classes of isoreticular metal organic frameworks.

One of the fundamental challenges in reticular chemistry is the characterization of the complexity of the underlying molecular network, in which high complexity signifies low symmetry and high diversity. The entropy of a network is one such topological descriptor that serves to characterize the order/disorder structural complexity. In this paper, we obtain the entropy measures by computing systematic expressions of the self-powered degree-based topological indices for three isoreticular metal organic frameworks with a zinc based central unit and stringed binding linkers with varying benzene molecule counts. We have also enumerated the self-returning and nonreturning walks for these isoreticular structures in order to provide potential pathways for charge and ion transport. We have considered other properties such as eccentricities, radius, diameter, vertex and edge equivalence classes that facilitate rapid computations of thermochemistry and hence relative stabilities of isoreticular networks. [ABSTRACT FROM AUTHOR]