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
Authorized Users Only
2007
Authors
Grubišić, Sonja
Gruden-Pavlović, Maja

Niketić, Svetozar R.

Sakagami-Yoshida, Narumi
Kaizaki, Sumio
Article (Published version)

Metadata
Show full item recordAbstract
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, 851-863Publisher:
- Taylor & Francis Ltd, Abingdon
Funding / projects:
DOI: 10.1080/00958970600937672
ISSN: 0095-8972
WoS: 000247730600016
Scopus: 2-s2.0-34248187203
Collections
Institution/Community
IHTMTY - 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 . .