A Strong Second-Harmonic Generation Material Cd4BiO(BO3)3Originating from 3-Chromophore Asymmetric Structures,Journal of the American Chemical Society

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A Strong Second-Harmonic Generation Material Cd4BiO(BO3)3Originating from 3-Chromophore Asymmetric Structures
Journal of the American Chemical Society ( IF 14.4 ) Pub Date : 2010-02-10 , DOI: 10.1021/ja9091209
Wei-Long Zhang ₁ , Wen-Dan Cheng ₁ , Hao Zhang ₁ , Lei Geng ₁ , Chen-Sheng Lin ₁ , Zhang-Zhen He ₁

Affiliation

In this communication, the novel nonlinear optical crystal material Cd(4)BiO(BO(3))(3) with 3-chromophore asymmetric structures of CdO(n), BiO(6), and BO(3) groups has been prepared by a flux method, and the single crystal structure has been determined with the space group Cm. It is the largest NLO coefficient for Cd(4)BiO(BO(3))(3) among borate systems, and the strong NLO response originates from cooperation effects of the 3-chromophore asymmetric structures composed of the polar displacement of d(10) Cd(2+) ion, stereochemically active lone pair of Bi(3+), and pi-delocalization of BO(3). These evidence are provided in view of evaluations of calculated density of states and electron-density difference maps. The experimental measurements show that the features of a large SHG effect, phase-match, and high thermal stability will be favorable in industrial production and applications for Cd(4)BiO(BO(3))(3).

中文翻译：

源自 3-发色团不对称结构的强二次谐波发生材料 Cd4BiO(BO3)3

在本次交流中，制备了具有 CdO(n)、BiO(6) 和 BO(3) 基团的 3-发色团不对称结构的新型非线性光学晶体材料 Cd(4)BiO(BO(3))(3)用助熔剂法确定了单晶结构，空间群为 Cm。它是硼酸盐体系中 Cd(4)BiO(BO(3))(3) 的最大 NLO 系数，强烈的 NLO 响应源于由 d(10 ) Cd(2+) 离子、Bi(3+) 的立体化学活性孤对和 BO(3) 的 pi 离域化。鉴于对计算的态密度和电子密度差异图的评估，提供了这些证据。实验测量表明，具有大倍频效应、相位匹配、

更新日期：2010-02-10

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