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Two deep-ultraviolet nonlinear optical alkaline-earth metal borates based on different types of oxoboron clusters
Dalton Transactions ( IF 3.5 ) Pub Date : 2017-06-02 00:00:00 , DOI: 10.1039/c7dt01677h Qi Wei 1, 2, 3, 4, 5 , Li Sun 1, 2, 3, 4, 5 , Jie Zhang 1, 2, 3, 4, 5 , Guo-Yu Yang 1, 2, 3, 4, 5
Dalton Transactions ( IF 3.5 ) Pub Date : 2017-06-02 00:00:00 , DOI: 10.1039/c7dt01677h Qi Wei 1, 2, 3, 4, 5 , Li Sun 1, 2, 3, 4, 5 , Jie Zhang 1, 2, 3, 4, 5 , Guo-Yu Yang 1, 2, 3, 4, 5
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Two non-centrosymmetric alkaline-earth metal borates, Ca2[B5O8(OH)]2[B(OH)3]·H2O (1) and Ba2[B6O9(OH)2][B3O3(OH)4]·(OH)·4H2O (2), have been synthesized under solvothermal conditions. Both of them exhibit layered structures constructed from two fundamental building blocks (FBBs), respectively. 1 features porous double-layers made by the acentric single A-layer and B-layer in a face-to-face arrangement. Ca–O layers gather the B–O double-layers together resulting in the chiral structure of 1. Compound 2 contains two different FBBs, which is rare in borate. Hexaborate B6 clusters are responsible for the expansion of inorganic B6-layers while the isolated triborate B3 clusters are arranged in supermolecular B3-layers. Ba1-B6-layers and Ba2-B3-layers are alternately arranged in the same direction generating the NCS structure of 2. Both 1 and 2 are phase-matchable materials with second-harmonic generation (SHG) responses of ∼1.3 and ∼0.8 times that of KDP (KH2PO4), respectively. UV-vis diffuse reflectance spectra reveal that they have short cut-off edges lower than 200 nm. These characteristics make them potential deep-UV NLO materials. The calculations reveal that the SHG efficiency mainly originates from the synergistic effect of the distorted MOn (M = Ca, Ba; n = 7, 10, 11) polyhedra and the asymmetric π-conjugated of BO3 units.
中文翻译：
基于不同类型的oxoboron团簇的两种深紫外非线性光学碱土金属硼酸盐
两种非中心对称的碱土金属硼酸盐Ca 2 [B 5 O 8（OH）] 2 [B（OH）3 ]·H 2 O（1）和Ba 2 [B 6 O 9（OH）2 ] [在溶剂热条件下合成了B 3 O 3（OH）4 ]·（OH）·4H 2 O（2）。它们两个都分别显示由两个基本构建块（FBB）构成的分层结构。1个其特征是多孔的双层材料，它们是由非中心的单层A层和B层以面对面的方式制成的。Ca–O层将B–O双层聚集在一起，形成1的手性结构。化合物2包含两种不同的FBB，在硼酸盐中很少见。六硼酸盐B 6簇负责无机B 6层的膨胀，而分离的三硼酸盐B 3簇则排列在超分子B 3层中。Ba1-B 6层和Ba2-B 3层在同一方向上交替排列，生成2的NCS结构。既1和2是具有第二谐波产生（SHG）响应的相匹配材料，分别为KDP（KH 2 PO 4）的1.3倍和0.8倍。紫外可见漫反射光谱表明，它们的截止边缘短于200 nm。这些特性使它们成为潜在的深紫外NLO材料。计算结果表明，SHG效率主要源于扭曲的MO n（M = Ca，Ba; n = 7，10，11）多面体和BO 3单元的不对称π共轭的协同效应。
更新日期：2017-06-12
中文翻译：
基于不同类型的oxoboron团簇的两种深紫外非线性光学碱土金属硼酸盐
两种非中心对称的碱土金属硼酸盐Ca 2 [B 5 O 8（OH）] 2 [B（OH）3 ]·H 2 O（1）和Ba 2 [B 6 O 9（OH）2 ] [在溶剂热条件下合成了B 3 O 3（OH）4 ]·（OH）·4H 2 O（2）。它们两个都分别显示由两个基本构建块（FBB）构成的分层结构。1个其特征是多孔的双层材料，它们是由非中心的单层A层和B层以面对面的方式制成的。Ca–O层将B–O双层聚集在一起，形成1的手性结构。化合物2包含两种不同的FBB，在硼酸盐中很少见。六硼酸盐B 6簇负责无机B 6层的膨胀，而分离的三硼酸盐B 3簇则排列在超分子B 3层中。Ba1-B 6层和Ba2-B 3层在同一方向上交替排列，生成2的NCS结构。既1和2是具有第二谐波产生（SHG）响应的相匹配材料，分别为KDP（KH 2 PO 4）的1.3倍和0.8倍。紫外可见漫反射光谱表明，它们的截止边缘短于200 nm。这些特性使它们成为潜在的深紫外NLO材料。计算结果表明，SHG效率主要源于扭曲的MO n（M = Ca，Ba; n = 7，10，11）多面体和BO 3单元的不对称π共轭的协同效应。
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