Phen and BzQuin are isoelectronic, with an equal number of electrons in molecular orbitals of similar shape, which makes comparison of their homologous conformers very straightforward. The computed dipoles, binding energies, and Gibbs free energies of binding of the different homologous conformers are listed in Table . We see that for a given arrangement, substituting a CH unit with N on each monomer can increase the binding energy by as much as 5.09 kJ/mol, or decrease it by as much as 3.98 kJ/mol. In terms of Gibbs free energy of binding, the energy can decrease (become more stable) by up to 4.39 kJ/mol, or increase by up to 3.77 kJ/mol. It is of interest to know whether these changes in binding energies can be correlated with other physical observables of the dimers.