CRCU

Chemical Research in Chinese Universities ›› 1985, Vol. 1 ›› Issue (1): 7-14.

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On Studies of Crystal Structure and Electron Paramagnetic Resonance of(η5-C5H5)2Nb[CH2S(CH3)3]2

Liu Juzheng1, Pelersen J. L.2   

  1. 1. Institute of Theoretical Chemistry, Jilin University, Changchun;
    2. Department of Chemistry, West Virginia University, U. S. A.
  • Received:1983-10-15 Online:1985-06-24 Published:2011-09-07

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Abstract: (η5-C6H5)2Nb[CH2Si(CH3)3]2has been prepared and characterized by X-ray diffraction method and solution and frozen-glass EPR.The compound crystallizes in a monoclinic space group P21/Owith lattice parameters a=13.291(Å),b=12.406(Å),σ=13.901Å,β=115.40,V=2070Å5and Z=4 Full-matrix least-squares refinement of the diffractometry data led to final discrepancy indices of K(F0)=0.043,R(F02)=0.057,Rw(F02)=0.071.From computer simulation of the frozen-glass spec trum of the compound,the principal components of the g and Ttensors are gx=1.9840.gy=2.0075,gz=2.0020,Tx=-89.2G,Ty=-136.9G,Tz=-50.0G.The observed anisotropy for the hyperfine interaction arises from the admixture of 4dz2 and 4dx2-y2 character in the HOMO.The ratio of mixing coefficients a2/b2=10.3.