Journal article

Structural analysis of conformational flexibility in (aqua)(propanediamine-N,N '-diacetato-N-propionato)chromium(III) dihydrate. Crystal structure of cis-polar, trans(H₂O,O⁵)-[Cr(1,3-pddap)(H₂O)]·2H₂O

  • Grubišić, Sonja Center for Chemistry, Institute of Chemistry, Technology and Metallurgy, University of Belgrade, Serbia
  • Gruden-Pavlović, Maja Faculty of Science, Department of Chemistry, University of Belgrade, Serbia
  • Niketić, Svetozar R. Department of Chemistry, University of Fribourg, Switzerland - Faculty of Science, Department of Chemistry, University of Belgrade, Serbia
  • Sakagami-Yoshida, Narumi Department of Chemistry, Graduate School of Science, Osaka University, Japan
  • Kaizaki, Sumio Department of Chemistry, Graduate School of Science, Osaka University, Japan
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    2007
Published in:
  • Journal of Coordination Chemistry. - 2007, vol. 61, no. 8, p. 851 - 863
English The quinquedentate complex trans(H₂O,O⁵)-[Cr(1,3-pddap)(H₂O)] · 2H₂O (where 1,3-pddap is the 1,3-propanediamine-N,N '-diacetate-N-3-propionate ion) was prepared and its structure established by X-ray diffraction method. It crystallizes in the orthorhombic space group Pna2₁, a = 17.290(2), b = 10.821(2), c = 7.872(1) Å, Z = 4. The metal atom is surrounded octahedrally with two nitrogen and three oxygen donors of (1,3-pddap)³⁻, forming two six-membered and two five-membered metal chelate rings, and with one water molecule occupying the trans position with respect to the oxygen of the axial glycinate ring. Conformational analysis of the five geometrical isomers of [Cr(1,3-pddap)(H₂O)], performed with the Consistent Force Field (CFF) program and recently developed edta force field, revealed that the global minimum is indeed the trans(H₂O,O⁵) isomer with the geometry in a very good agreement with the crystallographic structure. General patterns for the conformational preferences of edta-type complexes of trivalent first-row transition metals are exposed and discussed.
Faculty
Faculté des sciences et de médecine
Department
Département de Chimie
Language
  • English
Classification
Chemistry
License
License undefined
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Persistent URL
https://folia.unifr.ch/unifr/documents/300613
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