Solvent effects on polarizability and hyperpolarizability of spirobifluorene derivative

We studied the solvent effect on the geometric structure and (hyper)polarizability of spirobifluorene derivative by using quantum chemistry calculations. We found that the geometric structure is slightly affected by the solvent polarity. However, solvent polarity significantly influences first hyperpolarizability and second hyperpolarizability respectively. In addition, the linear polarizability is less affected by the solvent than the hyperpolarizabilities. We also first studied the solvent effect on frontier molecular orbitals and found that the frontier molecular orbitals energy gap is strongly influenced by the surrounding solvent. Our results demonstrate frontier molecular orbitals energy gap and molecular hyperpolarizabilities can be tuned by a suitable choice of the solvent respectively. Such findings have crucial implications for organic nonlinear optical materials applications.