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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
Organometallics ( IF 2.5 ) Pub Date : 2017-08-23 00:00:00 , DOI: 10.1021/acs.organomet.7b00491 Wei-Ming Sun 1 , Bi-Lian Ni 1 , Di Wu 2 , Jian-Ming Lan 1 , Chun-Yan Li 1 , Ying Li 2 , Zhi-Ru Li 2
Organometallics ( IF 2.5 ) Pub Date : 2017-08-23 00:00:00 , DOI: 10.1021/acs.organomet.7b00491 Wei-Ming Sun 1 , Bi-Lian Ni 1 , Di Wu 2 , Jian-Ming Lan 1 , Chun-Yan Li 1 , Ying Li 2 , Zhi-Ru Li 2
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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 this work will promote further application of 1 and, on the other hand, attract more research interest and efforts in designing and synthesizing new alkalides.
中文翻译：
基于面极化Janus all - cis -1,2,3,4,5,6-六氟环己烷设计具有相当非线性光学响应和高稳定性的碱
的脸部偏振的第一合成所有-顺式-1,2,3,4,5,6- hexafluorocyclohexane（1）为德有机化学的力的旅游以及用于分子设计开辟了新的可能性。鉴于其大面部偏振，1首先用作络合剂设计一系列的有机alkalides，即中号+ · 1 ·M' -（M，M'= Li，Na，K），在这项工作中。这些拟议物种的碱金属特性通过其HOMOs和VIE值以及NBO分析得到保证。我们的计算结果表明，这些新型alkalides具有大络合能量和从而由于碱金属离子和的轴向氟或氢原子之间的强静电相互作用显示出高的稳定性1。特别地，它显露这些新颖alkalides具有与所述第一超极化率（β非常大的非线性光学响应0〜1.45×10）向上6 AU。此外，使用1的可行性设计基于超碱的碱和超碱也进行了研究。我们希望这项工作将促进1的进一步应用，另一方面，在设计和合成新碱方面吸引更多的研究兴趣和努力。
更新日期：2017-08-24
中文翻译：
基于面极化Janus all - cis -1,2,3,4,5,6-六氟环己烷设计具有相当非线性光学响应和高稳定性的碱
的脸部偏振的第一合成所有-顺式-1,2,3,4,5,6- hexafluorocyclohexane（1）为德有机化学的力的旅游以及用于分子设计开辟了新的可能性。鉴于其大面部偏振，1首先用作络合剂设计一系列的有机alkalides，即中号+ · 1 ·M' -（M，M'= Li，Na，K），在这项工作中。这些拟议物种的碱金属特性通过其HOMOs和VIE值以及NBO分析得到保证。我们的计算结果表明，这些新型alkalides具有大络合能量和从而由于碱金属离子和的轴向氟或氢原子之间的强静电相互作用显示出高的稳定性1。特别地，它显露这些新颖alkalides具有与所述第一超极化率（β非常大的非线性光学响应0〜1.45×10）向上6 AU。此外，使用1的可行性设计基于超碱的碱和超碱也进行了研究。我们希望这项工作将促进1的进一步应用，另一方面，在设计和合成新碱方面吸引更多的研究兴趣和努力。
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