论文部分内容阅读
以对甲酰基苯甲酸和2-乙酰基吡啶为原料采用固相研磨法合成了4′-对羧基苯基-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=10.193(7)A,b=7.366(5)A,c=22.466(15)A,β=90.526(7)°,V=1686.6(19)A~3,D_c=1.392mg/m~3,Z=4,F(000)=736,GOF值1.038,最终偏离因子R_1=0.0443,wR_2=0.1139。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,通过独立核化学位移分析了各个环的芳香性,并通过有限场方法计算了其二阶非线性光学性质。
4’-Carboxyphenyl-2,2 ’: 6’, 2 ”-terpyridine was synthesized by the solid-phase milling method using p-formylbenzoic acid and 2-acetylpyridine as raw materials, and its crystal The crystal belongs to the monoclinic system with space group P2 (1) / c with unit cell parameters of a = 10.193 (7) A, b = 7.366 (5) A, c = 22.466 (15) A, 90.526 (7) °, V = 1686.6 (19) A~3, D_c = 1.392 mg / m~3, Z = 4, F (000) = 736, GOF value 1.038, final deviation factor R_1 = 0.0443, wR_2 = 0.1139 The bond length, bond angle, charge distribution and molecular orbital were analyzed by quantum chemistry calculation, the aromaticity of each ring was analyzed by independent nuclear chemical shifts, and the second-order nonlinear optical properties were calculated by the finite field method.