【摘要】 合成了四(邻氟苄基)锡(1)和一维链状三苄基锡二茂铁甲酸酯(2),经X射线衍射方法测定了化合物的晶体结构。化合物1属四方晶系,空间群I41/a,晶体学参数a=1.967 94(16)nm,b=1.967 94(16)nm,c=0.593 16(5)nm,V=2.297 2(3)nm3,Z=4,Dc=1.605 g·cm-3,μ(Mo Kα)=11.58 cm-1,F(000)=1 112,R1=0.020 8,w R2=0.057 6。化合物2属单斜晶系,空间群为P21/n,晶体学参数:a=1.593 54(12)nm,b=1.007 23(8)nm,c=1.700 26(13)nm,β=91.001(10)°,V=2.728 6(4)nm3,Z=4,Dc=1.521 g·cm-3,μ(Mo Kα)=14.74cm-1,F(000)=1 256,R1=0.038 4,w R2=0.095 2。晶体的中心锡原子分别呈四配位畸变四面体构型和五配位畸变三角双锥构型。对其结构进行量子化学从头计算,探讨了配合物的稳定性、分子轨道能量以及部分前沿分子轨道的组成特征。测定了配合物的热稳定性和体外抗癌活性。更多还原

【Abstract】 The tetra(o-fluorobenzyl)tin(1) and the tribenzyltin ferrocenecarboxylate(2) have been synthesized. The crystal structures of the complexes were determined by X-ray diffraction. The crystal 1 belongs to tetragonal space group I41/a with a=1.967 94(16) nm, b=1.967 94(16) nm, c=0.593 16(5) nm, V=2.297 2(3) nm3, Z=4, Dc=1.605 g·cm-3, μ(Mo Kα)=11.58 cm-1,F(000)=1 112, R1=0.020 8, w R2=0.057 6. The crystal 2 belongs to monoclinic space group P21/n with a=1.593 54(12) nm, b=1.007 23(8) nm, c=1.700 26(13) nm, β=91.001(10)°, V=2.728 6(4)nm3, Z=4, Dc=1.521 g·cm-3, μ(Mo Kα)=14.74 cm-1, F(000)=1 256, R1=0.038 4, w R2=0.095 2. The stabilities, some frontier molecular orbital energies and composition characteristics of some frontier molecular orbital of the complexes have been investigated by quantum chemistry calculation. Further more, thermal stability and anticancer activity of the complexes were tested. CCDC: 1056036, 1; 1056037, 2.更多还原