Theoretical exploration to second-order nonlinear optical properties of new hybrid complexes via coordination interaction between (metallo)porphyrin and [MSiW11O39](3-) (M=Nb(V) or V(V)) polyoxometalates.

@article{Zhang2013TheoreticalET,
  title={Theoretical exploration to second-order nonlinear optical properties of new hybrid complexes via coordination interaction between (metallo)porphyrin and [MSiW11O39](3-) (M=Nb(V) or V(V)) polyoxometalates.},
  author={Ting Zhang and Nana Ma and Likai Yan and Shizheng Wen and Tengying Ma and Zhongmin Su},
  journal={Journal of molecular graphics & modelling},
  year={2013},
  volume={46},
  pages={59-64}
}
The second-order nonlinear optical (NLO) properties of hybrid complexes via coordination interaction between porphyrin and Keggin-type polyoxometalates (POMs) α-[MSiW11O39](3-) (M=Nb(V) or V(V)) are investigated by time-dependent density functional theory (TDDFT). The calculated results show that this kind of organic-inorganic hybrid complexes possesses remarkably large molecular second-order NLO polarizability, especially for the ZnP3P-C≡C-4-Py-[VSiW11O39](3-) (complex 4), which has a computed… CONTINUE READING