Cd[CH_3O(OH)C_6H_3CH=N(CH_2)_2OH]_2Br_2的合成、结构及微观二阶非线性光学系数

合成了标题配合物CdCH3O(OH)C6H3CH =N(CH2 ) 2 OH]2 Br2 ,对其进行了元素分析、红外和X射线结构分析。该配合物单晶的分子式为 :CdC2 0 H2 6N2 O6Br2 ,Mr=662 .66属于单斜晶系 ,P2 1 /n空间群 ,晶胞参数a =7.851 2 (2 ) ,b =1 7.391 (3) ,c=1 7.575(4) ,β =90 .86(3)°,V =2 392 (1 ) 3,Z =4,Dc=1 .834g·cm- 3,μ(MoKα) =4.2 4 1 9mm- 1 ,F(0 0 0 ) =1 30 4。用直接法解得结构 .R =0 .0 74,Rw=0 .0 84.在 2 99± 1K的温度下收集到 3744个独立衍射点 ,其中 2 4 70个为可观察的衍射点 I≥ 3σ(I) ]。同时在 1 .0 64μm的Nd :YAG激光器上对配合物进行了粉末SHG实验 ,并用MOPAC软件包采用PM 3方法解得其分子的微观二阶极化率为 3.341× 1 0 - 30 esu。进一步讨论了微观二阶非线性极化率、宏观激光倍频效应和分子结构、晶体结构之间的关系。

Synthesis, Crystal Structure and Second-order Molecular Polarizability of Cd[CH_3O(OH)C_6H_3CH=N(CH_2)_2OH]_2Br_2

The title complex CdCH3O(OH)C6H3CH=N(CH2)2OH]2Br2, wascharacterized by elemental analysis, IR spectra and X-ray diffraction method. Crystal data: CdC20H26N2O6Br2，Mr=662.66, monoclinic～，P21/n, a=7.8512(2), b=17.391(3), c=17.575(4) Å, β=90.86(3)°, V=2392(1) Å3 ,Z=4，Dc=1.834g.cm-3,μ(MoKα)=4.2419mm-1, F(000)=1304, final R=0.074，Rw=0.084 for 2470 I≥3σ（I）] observed reflections. The powder SHG experiments respectively with a 1.064μm Nd:YAG laser beam. By determining the crystal structure and calculating～ second-order molecule (β=3.341×10-30esu) of the complex, we further discussed the relationship between second-order molecular polarizability and macro laser second harmonic generation and molecular structure as well as crystal structure. It proved that only when the non-centrosymmetrical molecules were provided with a non-centrosymmetrical environment could we get nonlinear optical material with strong laser second harmonic～ generation.