Infrared and Raman bands of cyclopentadienyl ligands as indicators of electronic configuration of metal centers in metallocenes
作者： Tatiana P. Gerasimova , Sergey A. Katsyuba
DOI: 10.1016/J.JORGANCHEM.2014.10.042
关键词:
摘要: Abstract Infrared and Raman bands of ligands in the quantum-chemically simulated spectra high-spin low-spin forms ferrocene are shown to have notable differences caused mainly by dependence electronic structure cyclopentadienyl (Cp) rings on population highest valence d-orbitals metal. Similar found experimental various metallocenes essentially independent metal identity, Cp moieties sensitive configuration centers can be used as transferable spectroscopic markers distribution electrons over Applicability revealed vibrational analysis derivatives is validated for three types compounds: (i) porous structures containing metallocenes; (ii) half-sandwich complexes; (iii) with substituents ring.
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