In this work, alkali M (Li and K) and superalkali M′₃O (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′₃O, respectively. Computational results show that alkalides L‐M‐L‐M′ and superalkalides L‐M‐L‐M′₃O have high thermodynamic stability, and the superalkalides L‐M‐L‐M′₃O 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 (β₀^e) has upped to 3.42×10⁶ (a.u.) for L‐K‐L‐Li₃O. In particularly, the number of ligand L considerably impacts on β₀^e value, namely, the β₀^e value of Li‐L‐Li₃O can be improved two orders of magnitude by adding additional ligand L, 1.31×10⁶ (a.u.)(L‐Li‐L‐Li₃O) > 7.76×10⁴ (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.

中文翻译：

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具有相当大的非线性光学响应的​​碱和超碱的表面极化分子

在这项工作中，碱M（Li和K）和superalkali M' ₃ O（M'= Li和Na）与面部极化分子相结合，所有顺式-1,2,3,4,5,6- Hexafluorocyclohexane（L， ç ₆ ħ ₆ ˚F ₆），分别用于设计新颖alkalides L-M-L-M'和superalkalides L-M-L-M' ₃ O，分别。计算结果表明，alkalides L-M-L-M'和superalkalides L-M-L-M' ₃ ö具有高的热力学稳定性，以及superalkalides L-M-L-M' ₃的O比alkalides L时稳定-M-L-M'。重要的是，它们也具有显着的非线性光学响应，静态第一超极化的电子贡献（β ₀ ^ë）已调升到3.42×10⁶（AU）为L-K-L-栗₃ O.在特别地，配位体L的数目上显着的影响β ₀ ^ë值，即β ₀ ^Ë的锂L-栗值₃ ö可以提高2通过添加额外的配体L几个数量级，1.31×10 ⁶（au）（L-Li-L-Li ₃ O）> 7.76×10 ⁴（au）（Li-L-Li ₃ O）。我们希望这项工作能够吸引研究人员设计和合成具有高性能NLO材料的新型过量电子化合物。