Designing Alkalides with Considerable Nonlinear Optical Responses and High Stability Based on the Facially Polarized Janus all-cis-1,2,3,4,5,6-Hexafluorocyclohexane
Designing Alkalides with Considerable Nonlinear Optical Responses and High Stability Based on the Facially Polarized Janus all-cis-1,2,3,4,5,6-Hexafluorocyclohexane
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基于面偏振Janus all-cis-1,2,3,4,5,6-六氟环己烷设计具有相当大的非线性光学响应和高稳定性的碱化物
DOI：
10.1021/acs.organomet.7b00491
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发表时间：
2017
期刊：
影响因子：
2.8
通讯作者：
Li Zhi-Ru
中科院分区：
文献类型：
--
作者：
Sun Wei-Ming;Ni Bi-Lian;Wu Di;Lan Jian-Ming;Li Chun-Yan;Li Ying;Li Zhi-Ru
首次合成表面极化的全顺式-1，2，3，4，5，6-六氟环己烷（1）是有机化学的一个里程碑，为分子设计开辟了新的可能性。本文首次利用1的大面极化作用，设计了一系列有机碱金属配合物M+·1·M′-（M，M′ = Li，Na，K）。这些物种的碱的身份是由他们的HOMO和VIE值，以及NBO分析。我们的计算结果表明，这些新的碱金属离子具有大的络合能，因此表现出高的稳定性，由于强的静电相互作用之间的碱金属离子和轴向的氟或氢原子1。特别是，这些新型碱金属化合物具有非常大的非线性光学响应，其第一超极化率（β0）高达1.45 × 10 6 Au。此外，还考察了用1设计超碱基碱金属和超碱金属的可行性。我们希望...
The first synthesis of facially polarized all-cis-1,2,3,4,5,6-hexafluorocyclohexane (1) was a tour de force of organic chemistry and opened up new possibilities for molecular design. In view of its large facial polarization, 1 was first utilized as a complexant to design a series of organic alkalides, namely M+·1·M′– (M, M′ = Li, Na, K), in this work. The alkalide identities of these proposed species were guaranteed by their HOMOs and VIE values, as well as NBO analysis. Our computational results show that these novel alkalides possess large complexation energies and thus exhibit high stability due to the strong electrostatic interaction between the alkali-metal ions and the axial fluorine or hydrogen atoms of 1. In particular, it is revealed that these novel alkalides possess remarkably large nonlinear optical responses with the first hyperpolarizabilities (β0) up to 1.45 × 106 au. Moreover, the feasibility of using 1 to design superalkali-based alkalide and superalkalide was also examined. We hope that ...