A total of 90 a- and c-dipole rotational transitions were measured in the 5-14-GHz range for 56Fe(CO)3(1,3-cyclohexadiene) and 54Fe(CO)3(1,3-cyclohexadiene), using a Flygare-Balle type pulsed-beam Fourier transform spectrometer. Spectroscopic constants A, B, C, ΔJ, ΔJK, δJ, and δK were obtained for both isotopomers using a Watson type distortable rotor Hamiltonian. The rotational constants obtained for 56Fe(CO)3(1,3-cyclohexadiene) are A = 960.0298 (4), B = 681.8343 (2), and C = 659.3087 (2) MHz. Six rotational constants were used to determine three structural parameters describing the relative orientation of the cyclohexadiene and carbonyl ligands.
ASJC Scopus subject areas
- Physical and Theoretical Chemistry