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