Continuous strides are made to explore new strategies for the design of materials with remarkable nonlinear optical response. Herein, we report the geometric, electronic, and nonlinear optical properties of novel bis-alkaline earth metal doped complexes of Janus all-cis-1,2,3,4,5,6-hexafluorocyclohexane F₆C₆H₆ (1). These complexes contain unprecedented involvement of alkaline earth metals as sources of excess electron for the 2nd alkaline earth metal atom in the complex. Geometric electronic and thermodynamic properties of studied complexes AE-1-AE (where AE = Be, Mg, Ca) are obtained at M06-2X/6-31+G(d,p) level of theory. The NBO analysis is performed to predict the charge transfer. Moreover, the excess electron nature of these complexes is validated through frontier molecular orbital (FMOs) analysis. The PDOS and TDOS analysis are also performed to further rationalize the electronic properties. The remarkable static first hyperpolarizability (β₀) and second hyperpolarizability (γ₀) response up to 2.91 × 10⁴ au and 4.08 × 10⁶ au, respectively, are recorded for these complexes. Furthermore, the two-level model is also employed to get a comprehensive picture of the controlling factors for hyperpolarizability. Moreover, to get nonlinearity response from the experimental point of view, hyper Rayleigh scattering (β_HRS) has been calculated and the highest value of 7.38 × 10³ au is noticed for the complex I (Ca-1-Ca). These compounds besides providing a new entry into excess electron compounds will also pave the path for designing and synthesis of further novel NLO materials.

不断迈进，以探索具有显着非线性光学响应的​​材料设计新策略。在此，我们报告了Janus全-顺式-1,2,3,4,5,6-六氟环己烷F ₆ C ₆ H ₆（1）的新型双碱土金属掺杂配合物的几何，电子和非线性光学性质。。这些络合物包含碱土金属作为络合物中第二个碱土金属原子过量电子源的前所未有的参与。配合物AE- 1的几何电子和热力学性质-AE（其中AE = Be，Mg，Ca）在理论上的M06-2X / 6-31 + G（d，p）级别获得。执行NBO分析以预测电荷转移。此外，这些配合物的过量电子性质已通过前沿分子轨道（FMO）分析得到验证。还进行了PDOS和TDOS分析，以进一步合理化电子特性。了显着的静态第一超极化率（β ₀）和第二超极化率（γ ₀）响应提高到2.91×10 ⁴ Au和4.08×10 ⁶分别为这些复合物记录了au。此外，还采用两级模型来全面了解超极化性的控制因素。此外，为了从实验的角度获得非线性响应，已计算出超瑞利散射（_βHRS），对于复合物I（Ca- 1 -Ca）注意到最高值为7.38×10 ³ au 。这些化合物除了为过量电子化合物提供新的进入途径外，还将为设计和合成其他新型NLO材料铺平道路。