4′-对甲氧基苯基-2,2′:6′,2″-三联吡啶的合成、晶体结构及量化计算

The synthesis,crystal structure and quantum calculations of 4'-(4-methoxyphenyl)-2,2':6',2″-terpyridine

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。

The title compound 4-（4-methoxyphenyl）-2,2：6,2-terpyridine has been synthesized with 4-methoxybenzaldehyde and 2-acetylpyridine by one-pot synthesis method. Crystal data for this compound： monoclinic, space group P2（1）/c, a -19.063（11） A, b=5.203（3） A, c=17.331（10） A, fl=91.366（7）, II--1718.6（17） A3, Dc=1.312 g/cm3, Z=4, F（000）-712, Final GooF=l.006, R1=0.0464, wRz=O.1172. The bond length, bond angle, mulliken charge and molecular orbital were researched by quantum chemistry calculations. The second order nonlinear optical property of the title compound based on a finite field calculation was also reported.