The first synthesis of all-cis-1,2,3,4,5,6-hexafluorocyclohexane (C₆H ₆ F ₆ = 1), a facially polarized molecule, opened up new avenues for designing novel nonlinear optical (NLO) materials. In the present work, face specific superalkali based alkaline earthides M₃O⁺-1-M’^₋ (M = Li,Na,K & M’ = Be,Mg,Ca) have been designed theoretically. The NBO analysis and HOMOs electron density confirmed their alkaline earthide nature. The thermodynamic stability was confirmed by their interaction energies (−16.11 to −115.51 kcal/mol). Non-covalent interactions were confirmed through NCI and QTAIM analyses. The maximum absorption in UV-VIS-NIR region confirmed that the complexes are deep UV transparent. The maximum first and second hyperpolarizabilities of 5.2 × 10⁶ au and 5.7 × 10⁸ au confirmed their enhanced NLO response. The maximum SHG, EOPE and hyper-Rayleigh scattering coefficient (β_HRS) are 1.41 × 10⁷ au, 3.13 × 10⁶ au and 2.1 × 10⁶ au, respectively. The EFISHG and EOKE at 4.17 × 10¹¹ au and 1.51 × 10¹¹ au have been obtained. The results of quadratic nonlinear refractive index up to 2.16 × 10⁻⁷ au indicated their increased NLO response. These results suggest that designed complexes provide a new insight towards the rational design of stable high performance NLO materials.

首次合成全顺式 1,2,3,4,5,6-六氟环己烷 (C ₆ H ₆ F ₆ = 1 )，一种面极化分子，为设计新型非线性光学 (NLO) 材料开辟了新途径. 在目前的工作中，面对特定的超碱碱土金属 M ₃ O ⁺ - 1 -M' ^₋(M = Li,Na,K & M' = Be,Mg,Ca) 已在理论上设计。NBO 分析和 HOMOs 电子密度证实了它们的碱土金属性质。热力学稳定性通过它们的相互作用能（-16.11 至 -115.51 kcal/mol）得到证实。通过 NCI 和 QTAIM 分析证实了非共价相互作用。UV-VIS-NIR 区域的最大吸收证实了复合物是深紫外透明的。5.2 × 10 ⁶ au 和 5.7 × 10 ⁸ au的最大第一和第二超极化率证实了它们增强的 NLO 响应。最大的 SHG、EOPE 和超瑞利散射系数 ( β _HRS ) 分别为 1.41 × 10 ⁷ au、3.13 × 10 ⁶ au 和 2.1 × 10 ⁶au，分别。获得了 4.17 × 10 ¹¹ au 和 1.51 × 10 ¹¹ au的 EFISHG 和 EOKE 。高达 2.16 × 10 ^-7 au的二次非线性折射率的结果表明它们增加了 NLO 响应。这些结果表明，设计的复合物为稳定高性能 NLO 材料的合理设计提供了新的见解。