| 摘要: 氧化双[三(2-甲基-2-苯基)丙基锡]、三苄基氯化锡分别与呋喃-2-甲酸反应，合成了配位聚合物{[(C4H3O)CO2]Sn(CH2CPhMe2)3}n (1)和{[(C4H3O)CO2]Sn(CH2Ph)3}n (2)。经IR、1H NMR、元素分析和X射线衍射表征结构。1和2均属单斜晶系，配合物1空间群P21/n，晶体学参数：a=1.122 06(7) nm，b=1.747 60(11) nm，c=1.632 62(10) nm，β=91.503(3)°，Z=4，V=3.200 3(3) nm3，Dc=1.306 g·cm-3，μ(Mo Kα)=0.829 mm-1, F(000)=1 304,R1=0.023 9,wR2=0.059 4。配合物2空间群C2/c,晶体学参数:a=2.939 49(13) nm,b=1.035 36(4)nm，c=1.976 64(9) nm，β=129.582(2)°，Z=8，V=4.636 4(3) nm3，Dc=1.442 g·cm-3，μ(Mo Kα)=1.125 mm-1，F(000)=2 032，R1=0.024 2，wR2=0.060 6。配合物1和2的中心锡原子分别为四面体和三角双锥构型。通过分子间氢键作用，1和2分别形成三维结构。对配合物进行了量子化学从头计算，探讨了配合物的稳定性、分子轨道能量及一些前沿分子轨道的组成特征。 |
| Abstract: Two coordination polymers, {[(C4H3O)CO2]Sn(CH2CPhMe2)3}n (1) and {[(C4H3O)CO2]Sn(CH2Ph)3}n (2), were synthesized by the reactions of bis[tri(2-methyl-2-phenyl)propyltin] oxide and tribenzyltin chloride with 2-furancarboxylic acid, respectively. The two compounds were characterized by IR, 1H NMR spectra, elemental analysis and X-ray crystal diffraction. The crystal of compound 1 belongs to monoclinic system, space group P21/n, a=1.122 06(7) nm, b=1.747 60(11) nm, c=1.632 62(10) nm, β=91.503(3)°, Z=4, V=3.200 3(3) nm3, Dc=1.306 g·cm-3, μ(Mo Kα)=0.829 mm-1, F(000)=1 304, R1=0.023 9, wR2=0.059 4. Compound 2 belongs to monoclinic system, space group C2/c, a=2.939 49(13) nm, b=1.035 36(4) nm, c=1.976 64(9) nm, β=129.582(2)°, Z=8, V=4.636 4(3) nm3, Dc=1.442 g·cm-3, μ(Mo Kα)=1.125 mm-1, F(000)=2 032, R1=0.024 2, wR2=0.060 6. The tin atoms of compound 1 are tetrahedral configuration, and the 2 are five-coordinated trigonal bipyramid configuration. The 3D structure of the 1 and 2 are formed by intermolecular hydrogen bonds. The stabilities, the orbital energies and composition characteristics of some frontier molecular orbitals of the compounds have been investigated with the aid of G98W software. CCDC: 839190, 1; 839188, 2. |
