A detail study was performed to get deeper understanding of fluorination impact on intermolecular coupling and intermolecular interactions. Results showed that fluorine substitution plays an important role to modify the charge distribution or electrostatic potential as well non-covalent interaction between molecules. Dipole moment difference between ground and first excited states has increased while exciton binding energy has decreased by increasing the fluorine atoms. SM3 with asymmetric fluorine substitution showed higher transfer integral due to stronger attractive interactions. By proper substitution of fluorine atom, π-π stacking distance can be reduced to achieve higher electronic coupling. Substitution of fluorine atoms has increased the reorganization energy and non-linear optical response.

进行了详细的研究，以更深入地了解氟化作用对分子间偶联和分子间相互作用的影响。结果表明，氟取代在改变分子之间的电荷分布或静电势以及非共价相互作用方面起着重要作用。基态和第一激发态之间的偶极矩差增加了，而激子结合能通过增加氟原子而减小了。具有不对称氟取代的SM3由于较强的吸引力相互作用而显示出更高的转移积分。通过适当地取代氟原子，可以减小π-π堆叠距离以实现更高的电子耦合。氟原子的取代增加了重组能和非线性光学响应。