Packing Guidelines for Optimizing Singlet Fission Matrix Elements in Noncovalent Dimers.

A simplified version of the frontier orbital model for a noncovalent dimer is used to derive guidelines for dimer geometries that maximize the square of the electronic matrix element for singlet fission. The use of the guidelines requires only the knowledge of the highest occupied and lowest unoccupied orbital of the monomer and the overlaps of the atomic orbitals on partner A with those on partner B.