1,3,5,7-四甲基-2,6,8-三乙基吡咯甲川-BF_2络合物的合成及晶体结构

Synthesis and Crystal Structure of 1,3,5,7-tetramethyl-2,6,8-triethyl Pyrromethene-BF_2 Complex

合成了标题化合物 ,借助于元素分析、红外光谱、核磁共振氢谱、质谱以及X 射线单晶衍射等分析方法确定了它的结构。该化合物属于三斜晶系 ,空间群为P-1(No 2 ) ,化学式 :C19H2 7BF2 N2 。晶胞参数 :a =1 2 2 5 7( 2 ) ,b=1 7830 ( 8) ,c=0 8877( 2 )nm ,α =10 0 2 6 ( 2 ) ,β =10 7 5 7( 1) ,γ =76 96 ( 2 )°,V =1 7892( 9)nm3 ,Mr=332 2 4,Z =4,Dc=1 2 33g·cm-3 ,μ(MoKα) =0 86cm-1,F( 0 0 0 ) =712 0 0 ,R =0 0 5 1,Rw=0 0 6 0。化合物中除 2 ,6 ,8位的三个甲基 (C( 12 ) ,C( 15 ) ,C( 18) )和氟原子 (F( 1) ,F( 2 ) )外 ,其余非氢原子近似组成一个大平面结构。在对其晶体结构进行详细分析的基础上 ,我们还初步讨论了它的分子结构与光谱及激光性能的关系。

The title compound (C19H27BF2N2, M, = 332.24) was obtained by the reaction of 2,4-dimethyl-3-ethylpyrrole with triethylamine and boron trifluoride diethyl etherate in dichloroethane. Its structure was characterized by elemental analysis, IR,H-1 NMR, MS and X-ray diffraction. The crystal of title compound belongs to triclinic system with space group P-1(-) (No. 2) and cell parameters: a = 1.225 7(2), b = 1.783 0(8), c = 0.887 7(2) nm, alpha = 100.26 (2), beta = 107.57 (1), gamma = 76.96 (2)degrees, V = 1.789 2 (9) nm(3), M, = 332.24, Z = 4, D-c = 1. 233 g.cm(-3), mu (MoKalpha) = 0. 86 cm(-1), F (000) = 712. 00. R = 0. 051, R-omega = 0.060. In the molecule, all non-H atoms except C(12), C(15), C(18), F(I), F(2) are on the same plane. Based on its crystal data, we have also discussed the relationship between structure and property of title compound.