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Structural analysis of conformational flexibility in (aqua) (propanediamine-N,N'-diacetato-N-propionato)chromium(III) dihydrate. Crystal structure of cis-polar, trans(H2O, O-5)-[Cr(1,3-pddap)(H2O)]center dot 2H(2)O

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2007
Authors
Grubišić, Sonja
Gruden-Pavlović, Maja
Niketić, Svetozar R.
Sakagami-Yoshida, Narumi
Kaizaki, Sumio
Article (Published version)
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Abstract
The quinquedentate complex trans(H2O,O-5)-[Cr(1,3-pddap)(H2O)].2H(2)O (where 1,3-pddap is the 1,3-propanediamine-N, N '-diacetate-N-3-propioriate ion) was prepared and its structure established by X-ray diffraction method. It crystallizes in the orthorhombic space group Pna2(1), a=17.290(2), b=10.821(2), c=7.872(1) A, 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,O-5) isomer with the geometry in a very good agreement with the crystallographic structure. General patterns for the conformational preferences of edta-typ...e complexes of trivalent first-row transition metals are exposed and discussed.

Source:
Journal of Coordination Chemistry, 2007, 60, 7-9, 851-863
Publisher:
  • Taylor & Francis Ltd, Abingdon
Funding / projects:
  • Hemijske i biohemijske konsekvence metal-ligand interakcija, II. deo (RS-142017)

DOI: 10.1080/00958970600937672

ISSN: 0095-8972

WoS: 000247730600016

Scopus: 2-s2.0-34248187203
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3
URI
https://cer.ihtm.bg.ac.rs/handle/123456789/3268
Collections
  • Radovi istraživača / Researchers' publications
Institution/Community
IHTM
TY  - JOUR
AU  - Grubišić, Sonja
AU  - Gruden-Pavlović, Maja
AU  - Niketić, Svetozar R.
AU  - Sakagami-Yoshida, Narumi
AU  - Kaizaki, Sumio
PY  - 2007
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/3268
AB  - The quinquedentate complex trans(H2O,O-5)-[Cr(1,3-pddap)(H2O)].2H(2)O (where 1,3-pddap is the 1,3-propanediamine-N, N '-diacetate-N-3-propioriate ion) was prepared and its structure established by X-ray diffraction method. It crystallizes in the orthorhombic space group Pna2(1), a=17.290(2), b=10.821(2), c=7.872(1) A, 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,O-5) 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.
PB  - Taylor & Francis Ltd, Abingdon
T2  - Journal of Coordination Chemistry
T1  - Structural analysis of conformational flexibility in (aqua) (propanediamine-N,N'-diacetato-N-propionato)chromium(III) dihydrate. Crystal structure of cis-polar, trans(H2O, O-5)-[Cr(1,3-pddap)(H2O)]center dot 2H(2)O
VL  - 60
IS  - 7-9
SP  - 851
EP  - 863
DO  - 10.1080/00958970600937672
ER  - 
@article{
author = "Grubišić, Sonja and Gruden-Pavlović, Maja and Niketić, Svetozar R. and Sakagami-Yoshida, Narumi and Kaizaki, Sumio",
year = "2007",
abstract = "The quinquedentate complex trans(H2O,O-5)-[Cr(1,3-pddap)(H2O)].2H(2)O (where 1,3-pddap is the 1,3-propanediamine-N, N '-diacetate-N-3-propioriate ion) was prepared and its structure established by X-ray diffraction method. It crystallizes in the orthorhombic space group Pna2(1), a=17.290(2), b=10.821(2), c=7.872(1) A, 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,O-5) 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.",
publisher = "Taylor & Francis Ltd, Abingdon",
journal = "Journal of Coordination Chemistry",
title = "Structural analysis of conformational flexibility in (aqua) (propanediamine-N,N'-diacetato-N-propionato)chromium(III) dihydrate. Crystal structure of cis-polar, trans(H2O, O-5)-[Cr(1,3-pddap)(H2O)]center dot 2H(2)O",
volume = "60",
number = "7-9",
pages = "851-863",
doi = "10.1080/00958970600937672"
}
Grubišić, S., Gruden-Pavlović, M., Niketić, S. R., Sakagami-Yoshida, N.,& Kaizaki, S.. (2007). Structural analysis of conformational flexibility in (aqua) (propanediamine-N,N'-diacetato-N-propionato)chromium(III) dihydrate. Crystal structure of cis-polar, trans(H2O, O-5)-[Cr(1,3-pddap)(H2O)]center dot 2H(2)O. in Journal of Coordination Chemistry
Taylor & Francis Ltd, Abingdon., 60(7-9), 851-863.
https://doi.org/10.1080/00958970600937672
Grubišić S, Gruden-Pavlović M, Niketić SR, Sakagami-Yoshida N, Kaizaki S. Structural analysis of conformational flexibility in (aqua) (propanediamine-N,N'-diacetato-N-propionato)chromium(III) dihydrate. Crystal structure of cis-polar, trans(H2O, O-5)-[Cr(1,3-pddap)(H2O)]center dot 2H(2)O. in Journal of Coordination Chemistry. 2007;60(7-9):851-863.
doi:10.1080/00958970600937672 .
Grubišić, Sonja, Gruden-Pavlović, Maja, Niketić, Svetozar R., Sakagami-Yoshida, Narumi, Kaizaki, Sumio, "Structural analysis of conformational flexibility in (aqua) (propanediamine-N,N'-diacetato-N-propionato)chromium(III) dihydrate. Crystal structure of cis-polar, trans(H2O, O-5)-[Cr(1,3-pddap)(H2O)]center dot 2H(2)O" in Journal of Coordination Chemistry, 60, no. 7-9 (2007):851-863,
https://doi.org/10.1080/00958970600937672 . .

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