摘要
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.
出处
《计算机与应用化学》
CAS
CSCD
北大核心
2013年第4期391-394,共4页
Computers and Applied Chemistry
基金
衡阳市科技计划项目(No.2011KJ21)
衡阳师范学院科研启动基金资助项目(No.09B02)
南省高校功能金属有机材料实验室开放基金资助项目(No.09K01)
关键词
三联吡啶
晶体结构
量化计算
非线性光学
terpyridine, crystal structure, quantum chemical calculation, nonlinear optics