TY  - JOUR
AU  - Grubišić, Sonja
AU  - Radanović, Dušanka
AU  - Rychlewska, Urszula
AU  - Warzajtis, Beata
AU  - Drašković, Nenad S.
AU  - Đuran, Miloš
AU  - Niketić, Svetozar R.
PY  - 2007
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/4257
AB  - The trans(O6) isomer of the Ba[Co(1,3-pddadp)] • 8H2O complex (where 1,3-pddadp represents hexadentate 1,3-propanediamine-N,N′-diacetate-N,N′-di-3-propionate ion) has been prepared and characterized by X-ray crystallography. In the crystal structure the complex cations and anions are bridged by carboxylate oxygen atoms from the in-plane coordinated glycinate rings (G-rings) of [Co(1,3-pddadp)]2- and by the barium-coordinated water molecules, thus forming 1D polymeric chains, separated by infinite water tapes hydrogen bonded to the [Co(1,3-pddadp)]2- carboxylate oxygens from the out-of-plane β-alaninate rings (R-rings). Conformational analysis of the three possible geometrical isomers: trans(O5), trans(O5O6), and trans(O6) of the [Co(1,3-pddadp)]2- complex, with ligand acting as hexadentate, as well as of the corresponding complexes of Ni(II) and Cr(III) has been performed using the consistent force field (CFF) method, with the parameters developed previously for edta-type complexes of chromium(III) and supplemented with new parameters for cobalt(II) and nickel(II). The energy-minimized structure of the trans(O5O6) isomer represents the global minimum for the [M(1,3-pddadp)]n- (M = Co(II), Ni(II), and Cr(III)) species. The occurrence of the least energetically favored trans(O6) isomer in a crystal and the exceptional conformation of the axially oriented β-alaninate rings can be accounted for by the stabilizing role of the infinite tapes of planar cyclic water pentamers and hexamers which act as a "glue" to reinforce the coordination polymeric chains.
PB  - Elsevier
T2  - Polyhedron
T1  - Conformational study of Co(II), Ni(II), and Cr(III) complexes of the edta-type: Crystal structure of 1D polymeric trans(O6)-Ba[Co(1,3-pddadp)] · 8H2O complex stabilized by infinite water tapes
VL  - 26
IS  - 13
SP  - 3437
EP  - 3447
DO  - 10.1016/j.poly.2007.03.029
ER  - 

@article{
author = "Grubišić, Sonja and Radanović, Dušanka and Rychlewska, Urszula and Warzajtis, Beata and Drašković, Nenad S. and Đuran, Miloš and Niketić, Svetozar R.",
year = "2007",
abstract = "The trans(O6) isomer of the Ba[Co(1,3-pddadp)] • 8H2O complex (where 1,3-pddadp represents hexadentate 1,3-propanediamine-N,N′-diacetate-N,N′-di-3-propionate ion) has been prepared and characterized by X-ray crystallography. In the crystal structure the complex cations and anions are bridged by carboxylate oxygen atoms from the in-plane coordinated glycinate rings (G-rings) of [Co(1,3-pddadp)]2- and by the barium-coordinated water molecules, thus forming 1D polymeric chains, separated by infinite water tapes hydrogen bonded to the [Co(1,3-pddadp)]2- carboxylate oxygens from the out-of-plane β-alaninate rings (R-rings). Conformational analysis of the three possible geometrical isomers: trans(O5), trans(O5O6), and trans(O6) of the [Co(1,3-pddadp)]2- complex, with ligand acting as hexadentate, as well as of the corresponding complexes of Ni(II) and Cr(III) has been performed using the consistent force field (CFF) method, with the parameters developed previously for edta-type complexes of chromium(III) and supplemented with new parameters for cobalt(II) and nickel(II). The energy-minimized structure of the trans(O5O6) isomer represents the global minimum for the [M(1,3-pddadp)]n- (M = Co(II), Ni(II), and Cr(III)) species. The occurrence of the least energetically favored trans(O6) isomer in a crystal and the exceptional conformation of the axially oriented β-alaninate rings can be accounted for by the stabilizing role of the infinite tapes of planar cyclic water pentamers and hexamers which act as a "glue" to reinforce the coordination polymeric chains.",
publisher = "Elsevier",
journal = "Polyhedron",
title = "Conformational study of Co(II), Ni(II), and Cr(III) complexes of the edta-type: Crystal structure of 1D polymeric trans(O6)-Ba[Co(1,3-pddadp)] · 8H2O complex stabilized by infinite water tapes",
volume = "26",
number = "13",
pages = "3437-3447",
doi = "10.1016/j.poly.2007.03.029"
}

Grubišić, S., Radanović, D., Rychlewska, U., Warzajtis, B., Drašković, N. S., Đuran, M.,& Niketić, S. R.. (2007). Conformational study of Co(II), Ni(II), and Cr(III) complexes of the edta-type: Crystal structure of 1D polymeric trans(O6)-Ba[Co(1,3-pddadp)] · 8H2O complex stabilized by infinite water tapes. in Polyhedron
Elsevier., 26(13), 3437-3447.
https://doi.org/10.1016/j.poly.2007.03.029

Grubišić S, Radanović D, Rychlewska U, Warzajtis B, Drašković NS, Đuran M, Niketić SR. Conformational study of Co(II), Ni(II), and Cr(III) complexes of the edta-type: Crystal structure of 1D polymeric trans(O6)-Ba[Co(1,3-pddadp)] · 8H2O complex stabilized by infinite water tapes. in Polyhedron. 2007;26(13):3437-3447.
doi:10.1016/j.poly.2007.03.029 .

Grubišić, Sonja, Radanović, Dušanka, Rychlewska, Urszula, Warzajtis, Beata, Drašković, Nenad S., Đuran, Miloš, Niketić, Svetozar R., "Conformational study of Co(II), Ni(II), and Cr(III) complexes of the edta-type: Crystal structure of 1D polymeric trans(O6)-Ba[Co(1,3-pddadp)] · 8H2O complex stabilized by infinite water tapes" in Polyhedron, 26, no. 13 (2007):3437-3447,
https://doi.org/10.1016/j.poly.2007.03.029 . .