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

N-(4-Hydroxy-3-methoxyphenylmethylene)furfurylamine: Solid-Phase Synthesis, Crystal Structure and Theoretical Calculation on Second-Order Nonlinear Optical Property

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 (C13 H13 NO3 ,Mr=2 31 2 4) ,用元素分析 ,IR ,1HNMR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P2 12 12 1,a =1 0 14 8(2 )nm ,b =1 0 80 6 (2 )nm ,c =1 0 937(2 )nm ,V =1 1993(4)nm3 ,Dc=1 2 81g/cm3 ,Z =4,F(0 0 0 ) =488,μ(MoKα) =0 0 92mm-1,R =0 0 448,wR =0 132 0 .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 .

N-(4-Hydroxy-3-methoxyphenylmethylene)furfurylamine (C 13H 13NO 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, 1H 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, 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. Using the AM1 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.