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 journalArticle

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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.

Original languageEnglish
Pages (from-to)94-101
Number of pages8
JournalSpectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy
Volume139
Issue number1
DOIs
Publication statusPublished - 2015

Fingerprint

Vibrational spectra
Cobalt
X-Ray Diffraction
vibrational spectra
cobalt
X ray diffraction
Vibrational spectroscopy
Molecular Structure
diffraction
Molecular structure
Density functional theory
Spectrum Analysis
x rays
molecular structure
density functional theory
spectroscopy
4-methylpyridine
acetyl acetonate
3-methylpyridine

Keywords

  • 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

  • Instrumentation
  • Atomic and Molecular Physics, and Optics
  • Analytical Chemistry
  • Spectroscopy
  • Medicine(all)

Cite this

X-ray diffraction and vibrational spectroscopic study of trans-bis(acetylacetonato)-bis(4-methylpyridine)cobalt(III). / Tayyari, Sayyed Faramarz; Habibi, Mohammad Hossien; Shojaee, Elahe; Jamialahmadi, Mina; Sammelson, Robert Erik; Wada, Koki; Suzuki, Takayoshi.

In: Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy, Vol. 139, No. 1, 2015, p. 94-101.

Research output: Contribution to journalArticle

Tayyari, Sayyed Faramarz ; Habibi, Mohammad Hossien ; Shojaee, Elahe ; Jamialahmadi, Mina ; Sammelson, Robert Erik ; Wada, Koki ; Suzuki, Takayoshi. / X-ray diffraction and vibrational spectroscopic study of trans-bis(acetylacetonato)-bis(4-methylpyridine)cobalt(III). In: Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy. 2015 ; Vol. 139, No. 1. pp. 94-101.
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AU - Tayyari, Sayyed Faramarz

AU - Habibi, Mohammad Hossien

AU - Shojaee, Elahe

AU - Jamialahmadi, Mina

AU - Sammelson, Robert Erik

AU - Wada, Koki

AU - Suzuki, Takayoshi

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N2 - 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.

AB - 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.

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KW - FT-IR spectroscopy

KW - Trans-bis(acetylacetonato)-bis(4-methylpyridine)cobalt(III)

KW - Tris(acetylacetonate)Co(III)

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