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; Gruden-Pavlović, Maja; Niketić, Svetozar R.; Sakagami-Yoshida, Narumi; Kaizaki, Sumio

doi:10.1080/00958970600937672

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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

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