title: 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]PF6, was synthesized and characterized by X-ray diffraction and vibrational spectroscopy. The title compound C22H28N2O4Co 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.
authors.affiliation: Department of Chemistry, Ferdowsi University of Mashhad, Mashhad 91775-1436, Iran. Electronic address: sftayyari@ferdowsi.um.ac.ir.
authors.forename: Sayyed Faramarz
authors.initials: SF
authors.lastname: Tayyari
authors.affiliation: Nanotechnology Laboratory, Department of Chemistry, University of Isfahan, Isfahan 81746-73441, Iran.
authors.forename: Mohammad Hossien
authors.initials: MH
authors.lastname: Habibi
authors.affiliation: Nanotechnology Laboratory, Department of Chemistry, University of Isfahan, Isfahan 81746-73441, Iran.
authors.forename: Elahe
authors.initials: E
authors.lastname: Shojaee
authors.affiliation: Department of Chemistry, Ferdowsi University of Mashhad, Mashhad 91775-1436, Iran.
authors.forename: Mina
authors.initials: M
authors.lastname: Jamialahmadi
authors.affiliation: Department of Chemistry, Ball State University, Muncie, IN 47306-0445, USA.
authors.forename: Robert Erik
authors.initials: RE
authors.lastname: Sammelson
authors.affiliation: Department of Chemistry, Faculty of Science, Okayama University, Tsushima-naka 3-1-1, Okayama 700-8530, Japan.
authors.forename: Koki
authors.initials: K
authors.lastname: Wada
authors.affiliation: Department of Chemistry, Faculty of Science, Okayama University, Tsushima-naka 3-1-1, Okayama 700-8530, Japan.
authors.forename: Takayoshi
authors.initials: T
authors.lastname: Suzuki
mesh_terms: D056831:Coordination Complexes / Q000737:chemistry*; D018360:Crystallography, X-Ray; D008968:Molecular Conformation; D010847:Picolines / Q000737:chemistry*; D017550:Spectroscopy, Fourier Transform Infrared; D013059:Spectrum Analysis, Raman; D014732:Vibration; D014961:X-Ray Diffraction
chemical_list: D056831:Coordination Complexes; D010847:Picolines; C515325:4-methylpyridine
keywords: Density functional theory; FT-IR spectroscopy; Trans-bis(acetylacetonato)-bis(4-methylpyridine)cobalt(III); Tris(acetylacetonate)Co(III); X-ray crystallography