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Measurements Of Microwave Spectra And Structural Parameters For Methylferrocene

D. S. Margolis, C. Tanjaroon, S. Kukolich
Published 2002 · Chemistry

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Rotational transitions for methylferrocene were measured, in the 4–12 GHz range, using a Flygare–Balle type, pulsed-beam Fourier transform spectrometer. Mono-substituted ferrocenes are nearprolate asymmetric tops with a and b dipole moment components, providing numerous possible transitions in this frequency range. Eighteen rotational constants were calculated from the data for six isotopomers. 59 transitions were measured for the normal isotopomer, and much smaller data sets were obtained for the 54Fe, and four 13C isotopomers. Despite the small data sets for 13C and 54Fe transitions, good fits were obtained with small standard deviations ranging from 2 to 5 kHz. The eighteen A, B, and C rotational constants were used to determine the structural parameters for methylferrocene. Measured rotational constants for the normal isotopomer are: A=1592.6050(6), B=957.2565(4), and C=825.9892(4) MHz. The values for the averaged structural parameters are: r1(Fe–C)=2.050(7) A, r2(C–C)(cyclopentadienyl ligands)=1.433(...
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