標題: | Facially Polarized Molecule for Alkalides and Superalkalides with Considerable Nonlinear Optical Response |
作者: | Li, Bo Peng, Daoling Gu, Feng Long Zhu, Chaoyuan 應用化學系 應用化學系分子科學碩博班 Department of Applied Chemistry Institute of Molecular science |
關鍵字: | Alkalide and Superalkalide;Facially Polarized Molecules;Nonlinear Optical Response |
公開日期: | 6-十二月-2018 |
摘要: | In this work, alkali M (Li and K) and superalkali M ' O-3 (M '=Li and Na) combined with facially polarized molecule, all-cis 1,2,3,4,5,6-Hexafluorocyclohexane (L, C6H6F6), were utilized to design novel alkalides L-M-L-M ' and superalkalides L-M-L-M ' O-3, respectively. Computational results show that alkalides L-M-L-M ' and superalkalides L-M-L-M ' O-3 have high thermodynamic stability, and the superalkalides L-M-L-M ' O-3 are more stable than the alkalides L-M-L-M '. Importantly, they also possess remarkable NLO responses, the electronic contribution of the static first hyperpolarizability (beta(e)(0)) has upped to 3.42x10(6) (a.u.) for L-K-L-Li3O. In particularly, the number of ligand L considerably impacts on beta(e)(0) value, namely, the beta(e)(0) value of Li-L-Li3O can be improved two orders of magnitude by adding additional ligand L, 1.31x10(6) (a.u.)(L-Li-L-Li3O) > 7.76x10(4) (a.u.)(Li-L-Li3O). We hope this work can attract researchers to design and synthesize novel excess electron compounds with high performance NLO materials. |
URI: | http://dx.doi.org/10.1002/slct.201802769 http://hdl.handle.net/11536/148564 |
ISSN: | 2365-6549 |
DOI: | 10.1002/slct.201802769 |
期刊: | CHEMISTRYSELECT |
Volume: | 3 |
起始頁: | 12782 |
結束頁: | 12790 |
顯示於類別: | 期刊論文 |