X-ray diffraction and vibrational spectroscopic study of trans-bis(acetylacetonato)-bis(4-methylpyridine)cobalt(III)

Abstract Trans-bis(acetylacetonato)-bis(4-methylpyridine)cobalt(III)hexafluorophosphate, [AMPC]PF 6 , was synthesized and characterized by X-ray diffraction and vibrational spectroscopy. The title compound C 22 H 28 N 2 O 4 Co crystallizes with Z  = 2 in space group P -1 (#2). The molecular structure and vibrational spectra of this compound were investigated by means of density functional theory (DFT) calculations and the results were compared with the experimental data. The measured IR bands were interpreted in terms of the calculated vibrational normal modes and compared with the tris(acetylacetonate)Co(III) (Co(acac) 3 ) and 4-methylpyridine (4-Mepy) vibrational spectra. The scaled theoretical wavenumbers and the structural parameters were in excellent agreement with the experimental data.