高等学校化学学报

高等学校化学学报 ›› 1985, Vol. 6 ›› Issue (2): 103.

• 研究论文 • 上一篇    下一篇

(η5-C5H5)2Nb[CH2Si(CH3)3]2的晶体结构和EPR研究

刘举正1, Petersen2   

  1. 1. 吉林大学理论化学研究所;
    2. 美国West Virginia大学化学系
  • 收稿日期:1983-06-06 出版日期:1985-02-24 发布日期:1985-02-24

Structural and Electron Paramagnetic Resonance Studies of (η5-C5H5)2Nb[CH2Si(CH3)3]2

Liu Juzheng1, Peterson J. I.2   

  1. 1. Institute of Thpcreticel Chemistry, Jilin University;
    2. Depariment of Chemistry, West Virginia University
  • Received:1983-06-06 Online:1985-02-24 Published:1985-02-24

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摘要： 合成了(η5-C5H5)2Nb[CH2Si(CH3)3]2化合物,并测定了它的晶体结构及溶液和玻璃态固体的EPR;通过计算机模拟玻璃态固体EPR得到了g和T的分量;测得最高占据分子轨道的a2/b2=10.3。

Abstract: (η5-C5H5)2Nb[CH2Si(CH3)3]2 has been prepared and characterized by X-ray diffraction method and solution and frozen-glass EPR.The compound crystallizes in a monoclinic space group P21/Cwith lattice par ameters a=13.29lÅ, b=12.406Å, c=13.90lÅ, β=115.40° V = 2070Å3 and Z = 4.Full-matrix least-squares refinement of the diffractometry data led to final discrepancy indices of R(F0) - 0.043, R(F02) = 0.057, RB(F02) = 0.071.From computer simulation of the frozen-glass spectrum of the compound, the principal components of the g and Ttensors are gx = 1.9840, gy =2.0075, gx=2.0020, Tx = -89.2G, Ty = -136.9G, Tz = -50.0G.

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