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(η5-C6H5)2 NbcCH2Si(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/O with lattice parameters a=13.291(A),b=12.406(A),σ=13.901A,β=115.40,V=2070A and 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 T tensors 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.
(η5-C6H5) 2 NbcCH2Si (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 / O with lattice parameters a = 13.291 ( (A), b = 12.406 (A), σ = 13.901A, β = 115.40, V = 2070A and 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. Fro computer simulation of the frozen-glass spec trum of the compound, the principal components of the g and T tensors 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 .