Rotational spectra for two isotopomers of chloroferrocene were measured using pulsed-beam Fourier transform microwave spectroscopy. Transitions were observed for 35Cl and 37Cl 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 35Cl are A = 1370.009(8) MHz, B = 767.342(1) MHz, C = 634.8834(6) MHz, eQqaa = -9.06(4) MHz, and eQqbb = -28.43(6) MHz and for 37Cl are A = 1362.23(2) MHz, B = 751.623(2) MHz, C = 622.324(1) MHz, eQqaa = -8.78(18) MHz, and eQqbb, = -20.76(9) MHz. These measured rotational constants were used to determine the following structural parameters of chloroferrocene: r(Fe-(C5H5)) = 1.594(20) Å, r(Fe-(C5H4Cl)) = 1.699(13) Å, r(C-C) = 1.7204(9) Å, and r(C-C) = 1.4329(7) Å. No evidence for internal rotation was observed in the microwave spectrum.
ASJC Scopus subject areas
- Physical and Theoretical Chemistry
- Inorganic Chemistry