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有机化学
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有机化学 ›› 2003, Vol. 23 ›› Issue (9): 984-987. 上一篇    下一篇

研究论文

N-（4-羟基-3-甲氧基苯基亚甲基）糠胺的室温固相合成、晶体结构及二阶非线性光学性质的理论计算

李人宇;卑凤利;王军;杨绪杰;许兴友;陆路德;汪信   

  1. 南京理工大学材料化学实验室
  • 发布日期:2003-09-25

0108

Li Renyu;Bei Fengli;Wang Jun;Yang Xujie;Xu Xingyou;Lu Lude;Wang Xin   

  1. Materials Chemistry Laboratory, Nanjing University of Science and Technology
  • Published:2003-09-25

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糠胺与香草醛通过室温固相反应合成N-（4-羟基-3-甲氧基苯基亚甲基）糠胺 （C_(13)H_(13)NO_3,M_r = 231.24），用元素分析，IR，~1H NMR和X射线粉末衍 射谱对产物进行了表征，并用X射线单晶衍射法测定了化合物的晶体结构。结果表 明，该晶体属正交晶系，空间群P_2_12_12_1，a = 1.0148(2) nm, b = 1.0806(2) nm, c = 1.0937(2) nm , V = 1.1993(4) nm~3, D_c = 1.281 g/cm~3, Z = 4, F(000) = 488, μ(Mo Kα) = 0.092 mm~(-1), R = 0.0448, wR = 0.1320。用 AM1和INDO-CI方法研究了标题化合物的结构和电子光谱，并在此基础上应用完全态 公式（SOS）采用自编程序计算了二阶非线性光学系数。

关键词: 糠胺;席夫碱;甲氧基;非线性光学;电子结构;香草醛, 元素分析;红外分光光度法;质子磁共振谱法;X射线衍射分析

N-(4-Hydroxy-3-methoxyphenylmethylene)furfurylamine (C_(13)H_(13) NO_3, M_r=231.024) was synthesized by the solid-phase reaction of furfurylamine and vanillin at room temperature. The product was characterized by elemental analysis, IR, H NMR and X-ray powder diffraction analysis. The crystal was detemined by X-ray single crystal diffraction analysis. The crystal belongs to orthorhombic system with space group P2_12_12_1, a = 1.0148(2) nm, b = 1.0806(2) nm, c = 1.0937(2) nm, V=1.1993(4) nm~3, Dc = 1.281 g/cm~3, Z = 4, F(000)=488, μ(Mo Kα) =0.092 mm~(-1), R =0.0448, wR =0.1320. Using the AMI and INDO/CI methods, the structure and electronic spectrum of the title compound was studied. On the basis of above results and the Sum-Over-States (SOS) formula, the nonlinear second-order optical property was calculated by using the calculation program devised.

Key words: furfurylamine;SCHIFF BASE;METHOXY GROUP;NON LINEAR OPTICS, ELECTRONIC STRUCTURE;vanillin;ELEMENTAL ANALYSIS;IR;1HNMR;XRD

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