The Jahn–Teller Effect Meets Solvation: Additive Forces Behind Charge Localization in C ₃ –Symmetric Donor–Acceptor Aggregates

symmetry is developed. The key finding is the additivity of the effects of these two distinct interactions on symmetry-breaking charge transfer. This synergy is quantified by a single effective parameter, enabling an accurate prediction of the emergent dipole moment. One consequence of this additivity is that, when the Jahn-Teller effect is strong, the degree of symmetry breaking may depend weakly on the polarity of the solvent. The scope of the identified regularities extends beyond the bounds of donor-acceptor compounds, encompassing mixed-valence complexes as well. Our results provide a fundamental predictive tool for the rational design of octupolar materials, where the internal structure and the external environment can be cooperatively tuned to achieve desired charge-separated states for applications in nonlinear optics and molecular electronics.