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

Sayyed Faramarz Tayyari, Mohammad Hossien Habibi, Elahe Shojaee, Mina Jamialahmadi, Robert Erik Sammelson, Koki Wada, Takayoshi Suzuki

Research output: Contribution to journalArticlepeer-review

7 Citations (Scopus)


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.

Original languageEnglish
Pages (from-to)94-101
Number of pages8
JournalSpectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy
Issue number1
Publication statusPublished - 2015


  • Density functional theory
  • FT-IR spectroscopy
  • Trans-bis(acetylacetonato)-bis(4-methylpyridine)cobalt(III)
  • Tris(acetylacetonate)Co(III)
  • X-ray crystallography

ASJC Scopus subject areas

  • Analytical Chemistry
  • Atomic and Molecular Physics, and Optics
  • Instrumentation
  • Spectroscopy


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