Wang Yin-Feng, Qin Tian, Wang Jia-Jun, Liu Xue-Xia, Wang Zhi-Jun, Huang Jiangen, Li Jia, Li Zhi-Ru
Jiangxi Province Key Laboratory of Coordination Chemistry, School of Chemistry and Chemical Engineering, Jinggangshan University, Ji'an, Jiangxi 343009, P. R. China.
Key Laboratory of Preparation and Application of Environmental Friendly Materials, Ministry of Education, Jilin Normal University, Changchun, Jilin 130103, P. R. China.
Phys Chem Chem Phys. 2021 Jan 21;23(2):1443-1453. doi: 10.1039/d0cp05878e.
The exploration of innovative molecular switches has resulted in large developments in the field of molecular electronics. Focusing on a single molecular switch with different forms exhibiting different electride features, potassium-atom-doped all-cis 1,2,3,4,5,6-hexafluorocyclohexane K-F6C6H6 was studied theoretically. It was found that an oriented external electric field can drive excess electron transfer from the region outside of the K atom to that outside of F6C6H6. Subsequently, the electride-like molecule K-F6C6H6 (1) switches into the molecular electride K-F6C6H6e- (3) through another electride-like molecule K-F6C6H6 (2). The static first hyperpolarizabilities (β0) are increased over 12- and 5-fold when moving from 1 to 2 and 3, respectively. The rise of each β0 value constitutes an order of magnitude improvement. Between them, the different β0 values suggest that K-F6C6H6 is a good candidate for use as a multiple-response nonlinear optics switch. The order of the β0 values of 1-4 for M-F6C6H6 (M = Li and Na) coincide with that of K-F6C6H6, also exhibiting a switch effect.
对创新型分子开关的探索已在分子电子学领域取得了重大进展。聚焦于具有不同形式且展现出不同电子化物特征的单个分子开关，从理论上研究了钾原子掺杂的全顺式1,2,3,4,5,6 - 六氟环己烷K - F6C6H6。研究发现，定向外部电场可驱动过量电子从钾原子外部区域转移至F6C6H6外部区域。随后，类电子化物分子K - F6C6H6 (1) 通过另一个类电子化物分子K - F6C6H6 (2) 转变为分子电子化物K - F6C6H6e- (3)。当分别从1转变为2和3时，静态第一超极化率 (β0) 分别增加了12倍和5倍以上。每个β0值的上升构成了一个数量级的提升。在它们之间，不同的β0值表明K - F6C6H6是用作多响应非线性光学开关的良好候选物。M - F6C6H6（M = Li和Na）的1 - 4的β0值顺序与K - F6C6H6的一致，也呈现出开关效应。
