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以对甲氧基苯甲醛和2-乙酰基吡啶为原料采用一锅法合成了4’-对甲氧基苯基-2,2’:6’,2“-三联吡啶,并测定了它的晶体结构。该晶体属单斜晶系,空间群P2(1)/c,晶胞参数为:a=19.063(11)A,b=5.203(3)A,c=17.331(10)A,β=91.366(7)°,V=1718.6(17)A~3,D_c=1.312 g/cm~3,Z=4,F(000)=712,GOF值1.006,最终偏离因子R_1=0.0464,wR_2=0.1172。通过量子化学计算分析了其键长、键角、电荷分布和分子轨道,并通过有限场方法计算了其二阶非线性光学性质。
4-p-methoxyphenyl-2,2 ’: 6’, 2 ”-terpyridine was synthesized by one-pot method using p-methoxybenzaldehyde and 2-acetylpyridine as raw materials. The crystal belongs to the monoclinic space group P2 (1) / c with the unit cell parameters of a = 19.063 A, b = 5.203 A, c = 17.331 A, β = 91.366 (7) °, V = 1718.6 (17) A~3, D_c = 1.312 g / cm~3, Z = 4, F (000) = 712, GOF value 1.006, final deviation factor R_1 = 0.0464, wR_2 = 0.1172.The bond length, bond angle, charge distribution and molecular orbitals were analyzed by quantum chemistry calculations, and the second-order nonlinear optical properties were calculated by the finite field method.