刚性1,2,4,5-四对甲苯基苯的晶体结构  

SYNTHESIS AND CRYSTAL STRUCTURE OF 1,2,4,5-TETRA-p-TOLYLBENZENE

作　　者：李奇[1] 罗素蓉[1] 董华斌[1] 武香香[1] 

机构地区：[1]北京师范大学化学系,北京100875

出　　处：《北京师范大学学报（自然科学版）》2005年第5期499-502,共4页Journal of Beijing Normal University(Natural Science)

基　　金：国家自然科学基金资助项目(29973005);北京市自然科学基金资助项目(2042013)

摘　　要：合成了未引入功能基团的四取代苯类主体分子刚性1,2,4,5-四对甲苯基苯,并用X射线单晶衍射法解析了其晶体结构.晶体属单斜晶系,P1空间群,a=1.003 3(6)nm,b=1.120 0(7)nm,c=1.164 4(7)nm,α=74.63(3)°,β=97.82(2)°,γ=74.98(3)°,V=1.216 0(1)nm3,Z=2,Mr=438.58,Dc=1.198 g.cm-3,μ(MoKα)=0.067 mm-1,F(000)=468,对6 109个独立衍射点的最终偏离因子R=0.058 0.化合物分子没有对称性,4个对甲基苯环与中心苯环所成二面角分别为49.0°,-40.2°,-43.7°和52.9°.用B3LYP/6-31G**方法对该化合物分子进行了计算。The title compound,C6H2 （C6H4CH3）4 ,is synthesized and characterized by X-ray crystallography. Crystal data： space group P1, a=1. 003 3（6）nm, b=1. 120 0（7）nm, c=l. 164 4（7）nm, a=74. 63（3）°, β=97.82（2）°,γ=74. 98（3）°, V=1. 216 0（l）nm^3, Z=2, Mr =438. 58, Dc=1. 198 g·cm^-3, μ（MoKα） =0. 067 mm^-1, F（000）=468, and R=0. 058 0 for 6 109 independent reflections. There is not symmetry in the molecule of the title compound, the values of dihedral angles between four are 49. 0°, -40. 2°,-43. 7° and 52. 9°, respectively. Quantum chemistry calculation is performed by the method of density function theory at B3LYP/ 6-31G^＊＊ level. Theoretical results show that the isolated molecule of the title compound has the special twofold molecular symmetry.

关 键 词：刚性1 2 4 5-四对甲苯基苯 晶体结构 密度泛函理论 

分 类 号：O625.14[理学—有机化学] O723[理学—化学]