CAJ | 학술논문

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)?, b=7.366(5)?, c=22.466(15)?,β=90.526(7)o, V=1686.6(19)?3, Dc=1.392 m g/m3, Z=4, F(000)=736, GOF值1.038,最终偏离因子R1=0.0443, wR2=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。
이대갑선기분갑산화2-을선기필정위원료채용고상연마법합성료4'-대최기분기-2,2'：6',2"-삼련필정，병측정료타적정체결구。해정체속단사정계，공간군P2(1)/c，정포삼수위： a=10.193(7)?, b=7.366(5)?, c=22.466(15)?,β=90.526(7)o, V=1686.6(19)?3, Dc=1.392 m g/m3, Z=4, F(000)=736, GOF치1.038,최종편리인자R1=0.0443, wR2=0.1139。통과양자화학계산분석료기건장、건각、전하분포화분자궤도，통과독립핵화학위이분석료각개배적방향성，병통과유한장방법계산료기이계비선성광학성질。
The title compound 4'-(4-carboxyphenyl)-2,2':6',2'-terpyridine has been synthesized with 4-carboxybenzaldehyde and 2-acetylpyridine by solid grinding method. Crystal data for this compound:monoclinic, space group P2(1)/c, a=10.193(7) ?, b=7.366(5) ?, c=22.466(15) ?,β=90.526(7)o, V=1686.6(19) ?3, Dc=1.392g/cm3, Z=4, F(000)=736, Final GooF=1.038, R1=0.0443, wR2=0.1139. The bond lengths, bond angles, mulliken charge, aromaticity and molecular orbitals were researched by quantum chemistry calculations. The second order nonlinear optical property of the title compound has also been investigated based on a finite field calculation.