Department of Physics, College of Science, China University of Mining and Technology, Xuzhou, Jiangsu Province, 221116, People's Republic of China,
J Mol Model. 2014 Feb;20(2):2126. doi: 10.1007/s00894-014-2126-7. Epub 2014 Feb 13.
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.
我们通过量子化学计算研究了溶剂效应对螺二芴衍生物的几何结构和（超）极化率的影响。我们发现，几何结构受溶剂极性的影响很小。然而，溶剂极性对一阶和二阶超极化率的影响显著不同。此外，与超极化率相比，线性极化率受溶剂的影响较小。我们还首次研究了溶剂对前沿分子轨道的影响，发现前线分子轨道能隙强烈受周围溶剂的影响。我们的结果表明，通过选择合适的溶剂，可以分别调节前线分子轨道能隙和分子超极化率。这些发现对于有机非线性光学材料的应用具有重要意义。
