Inorganic Chemistry, Vol.36, No.13, 2868-2871, 1997
Measurements of Structural and Quadrupolar Coupling Parameters for Chloroferrocene Using Microwave Spectroscopy
Rotational spectra for two isotopomers of chloroferrocene were measured using pulsed-beam Fourier transform microwave spectroscopy. Transitions were observed for Cl-35 and Cl-37 isotopomers in the 4-10 GHz range. Chlorine quadrupole coupling strengths and rotational constants were obtained from the data. The rotational constants and quadrupole coupling strengths for Cl-35 are A = 1370.009(8) MHz, B = 767.342(1) MHz, C = 634.8834(6) MHz, eQq(aa) = -9.06(4) MHz, and eQq(bb) = -28.43(6) MHz and for Cl-37 are A = 1362.23(2) MHz, B = 751.623(2) MHz, C = 622.324(1) MHz, eQq(aa) = -8.78(18) MHz, and eQq(bb) = -20.76(9) MHz. These measured rotational constants were used to determine the following structural parameters of chloroferrocen : r(Fe-(C5H5)) = 1.594(20) Angstrom, r(Fe-(C5H4Cl)) = 1.699(13) Angstrom, r(C-Cl) = 1.7204(9) Angstrom, and r(C-C) = 1.4329(7) Angstrom. No evidence for internal rotation was observed in the microwave spectrum.
Keywords:FERROCENES