Electronic structures of organometallic complexes of f elements LXXXIII: First comparison of experimental and calculated (on the basis of density functional theory) polarized Raman spectra of an oriented organometallic single crystal: Tris(pentamethylcycl

The results of density functional theory calculations on the frequencies and intensities of normal vibrations of La(η5-C5Me5)3 are compared to the IR (pellets) as well as Raman spectra. The Raman lines were assigned on the basis of polarization measurements of oriented single crystals.