From a materials design perspective, the AFM interaction originates from the super-exchange between the monomers and can be described by -4t 2 /U, where t represents the hopping integral in the Hubbard model. Thus, increasing the conjugation across the molecule can enhance the electronic coupling and lead to stronger AFM interactions. Factors such as planarity and linkages can greatly affect the conjugation, as we have seen that the J value of the TRI dimer increases from -7.88 meV to -14.3