Article

Iron(II) and Nickel(II) Complexes of N-Alkylimidazoles and 1-Methyl-1H-1, 2, 4-Triazole: X-ray Studies, Magnetic Characterization, and DFT Calculations†

  1. Timo Huxel1,
  2. Sebastian Riedel1,
  3. Jochen Lach2,
  4. Dr. Julia Klingele1,*

Article first published online: 26 APR 2012

DOI: 10.1002/zaac.201200117

Issue

Zeitschrift für anorganische und allgemeine Chemie

Zeitschrift für anorganische und allgemeine Chemie

Volume 638, Issue 6, pages 925–934, May 2012

Additional Information

How to Cite

Huxel, T., Riedel, S., Lach, J. and Klingele, J. (2012), Iron(II) and Nickel(II) Complexes of N-Alkylimidazoles and 1-Methyl-1H-1, 2, 4-Triazole: X-ray Studies, Magnetic Characterization, and DFT Calculations. Z. anorg. allg. Chem., 638: 925–934. doi: 10.1002/zaac.201200117

Author Information

  1. 1

    Institut für Anorganische und Analytische Chemie, Albert-Ludwigs-Universität Freiburg, Albertstr. 21, 79104 Freiburg, Germany

  2. 2

    Institut für Anorganische Chemie, Universität Leipzig, Johannisallee 29, 04103 Leipzig, Germany

*Institut für Anorganische und Analytische Chemie, Albert-Ludwigs-Universität Freiburg, Albertstr. 21, 79104 Freiburg, Germany, Fax: +49-761-203-6001

  1. †

    Supporting Information for this article is available on the WWW under http://dx.doi.org/10.1002/zaac.201200117 or from the author.

Publication History

  1. Issue published online: 29 MAY 2012
  2. Article first published online: 26 APR 2012
  3. Manuscript Accepted: 26 APR 2012
  4. Manuscript Received: 15 MAR 2012

Funded by

  • European Social Fund in Baden-Württemberg and the Baden-Württemberg Ministry of Science, Research and the Arts
  • Fonds der Chemischen Industrie

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Keywords:

  • N-alkylimidazole;
  • 1-Methyl-1H-1, 2, 4-triazole;
  • Iron;
  • Nickel;
  • Density functional calculations

Abstract

Using the ligands N-methylimidazole (MeIm), N-ethylimidazole (EtIm), N-propylimidazole (PrIm), and 1-methyl-1H-1, 2, 4-triazole (MeTz) three series with a total of 13 iron(II) complexes were isolated. The series comprise of the following complexes: (a) [Fe(MeIm)6](ClO4)2 (1), [Fe(EtIm)6](ClO4)2 (2), [Fe(PrIm)6](ClO4)2(3), [Fe(MeTz)6](ClO4)2 (4), [Fe(MeIm)6](MeSO3)2 (5), [Fe(EtIm)6](MeSO3)2 (6), and [Fe(MeTz)6](BF4)2 (10); (b) [Fe(MeIm)4(MeSO3)2](7), [Fe(EtIm)4(MeSO3)2] (8), and [Fe(PrIm)4(MeSO3)2] (9); (c) [Fe(MeIm)4(NCS)2] (15), [Fe(EtIm)4(NCS)2] (16), and [Fe(MeTz)4(NCS)2] (17). Single crystal X-ray diffraction studies were performed on 7–10 and 15–17. Temperature dependent magnetic susceptibility measurements were performed on selective examples of all series, and confirmed them to be in the HS state over the range 6–300 K. DFT calculations were performed at BP86/def-SV(P) and TPSSh/def2-TZVPP level on all [FeL6]2+ complex cations and the neutral complexes 7–9 and 15–17. Additionally the four homoleptic nickel(II) complexes [NiL6](ClO4)2 (11: L = MeIm; 12: L = EtIm; 13: L = PrIm; 14: L = MeTz) were synthesized and compounds 11–13 structurally characterized. UV/Vis/NIR spectroscopic measurements were carried out on all homoleptic iron(II) and nickel(II) complexes. The 10Dq values were determined to be in the range of 11547–11574 and 10471–10834 cm–1 for the iron(II) and nickel(II) complexes, respectively.

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