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本文报道了四(环戊二烯基)二(邻甲苯基)-μ-氧合二锆[二聚物(Ⅰ)]和四(甲基环戊二烯基)二(对甲苯基)-μ-氧合二锆[二聚物(Ⅱ)]的晶体结构和分子结构。二者均属单斜晶系,具有相同的空间群C_(2h)~5-P (21)/a。二聚物(Ⅰ)晶胞中含有四个分子,晶胞参数为a=19.122,b=16.319,c=9.296,β=92°1′。二聚物(Ⅱ)晶胞中含有两个分子,晶胞参数为a=20.076,b=8.205,c=10.016,β=104°41。两种二聚物分子构型的主要差别在于:二聚物(Ⅰ)不具有对称中心,Zr—O—Zr氧桥稍呈弯曲;二聚物(Ⅱ)以氧原子为对称中心,Zr—O—Zr氧桥呈直线型,据此讨论了空间效应和分子的电子结构。
In this paper, we report the effects of tetrakis (cyclopentadienyl) di (o-tolyl) -μ-oxydi zirconium [dimer (I)] and tetrakis (methylcyclopentadienyl) bis (p-tolyl) The crystal structure and molecular structure of μ-oxo-zirconium [dimer (II)]. Both are monoclinic with the same space group C 2h ~ 5-P 21 / a. The dimer (I) unit contains four molecules with unit cell parameters of a = 19.122, b = 16.319, c = 9.296 and β = 92 ° 1 ’. The dimer (II) unit cell contains two molecules with unit cell parameters of a = 20.076, b = 8.205, c = 10.016, β = 104 ° 41. The main difference between the two dimer molecular configurations is that the dimer (I) does not have a symmetric center and the Zr-O-Zr oxygen bridge is slightly curved; the dimer (II) has an oxygen atom as the center of symmetry and the Zr- The O-Zr oxygen bridge is linear and the space effect and the electronic structure of the molecule are discussed.