TY  - JOUR
AU  - Grubišić, Sonja
AU  - Gruden-Pavlović, Maja
AU  - Niketic, SR
AU  - Sakagami-Yoshida, N
AU  - Kaizaki, S
PY  - 2003
UR  - https://cherry.chem.bg.ac.rs/handle/123456789/542
AB  - The structure of trans-equatorial [Cr(edtrp)(H2O)]. 3H(2)O (edtrp(3-) is the anion of ethylenediamine-N,N,N'-tripropionic acid) was determined by single crystal X-ray diffraction. The chromium(III) ion is surrounded octahedrally by the two nitrogen and three oxygen atoms of the quinquedentate edtrp(3-), forming a five-membered diamine ring and the three six-membered beta-propionato chelate rings. The remaining coordination position is occupied by the H2O ligand. The crystal structure conformation is compared to the result of recent molecular mechanics analysis. The ring strain of R and G chelate rings was found to be in agreement with the previously proposed mechanisms for the C-N bond cleavage and recombination.
PB  - Kluwer Academic Publ, Dordrecht
T2  - Transition Metal Chemistry
T1  - Structural characterization of the trans-equatorial isomer of (aqua)(ethylenediamine-N,N,N '-tripropionato)chromium(III) trihydrate, [Cr(edtrp)(H2O)]center dot 3H(2)O
VL  - 28
IS  - 1
SP  - 37
EP  - 42
DO  - 10.1023/A:1022506427516
ER  - 

@article{
author = "Grubišić, Sonja and Gruden-Pavlović, Maja and Niketic, SR and Sakagami-Yoshida, N and Kaizaki, S",
year = "2003",
abstract = "The structure of trans-equatorial [Cr(edtrp)(H2O)]. 3H(2)O (edtrp(3-) is the anion of ethylenediamine-N,N,N'-tripropionic acid) was determined by single crystal X-ray diffraction. The chromium(III) ion is surrounded octahedrally by the two nitrogen and three oxygen atoms of the quinquedentate edtrp(3-), forming a five-membered diamine ring and the three six-membered beta-propionato chelate rings. The remaining coordination position is occupied by the H2O ligand. The crystal structure conformation is compared to the result of recent molecular mechanics analysis. The ring strain of R and G chelate rings was found to be in agreement with the previously proposed mechanisms for the C-N bond cleavage and recombination.",
publisher = "Kluwer Academic Publ, Dordrecht",
journal = "Transition Metal Chemistry",
title = "Structural characterization of the trans-equatorial isomer of (aqua)(ethylenediamine-N,N,N '-tripropionato)chromium(III) trihydrate, [Cr(edtrp)(H2O)]center dot 3H(2)O",
volume = "28",
number = "1",
pages = "37-42",
doi = "10.1023/A:1022506427516"
}

Grubišić, S., Gruden-Pavlović, M., Niketic, S., Sakagami-Yoshida, N.,& Kaizaki, S.. (2003). Structural characterization of the trans-equatorial isomer of (aqua)(ethylenediamine-N,N,N '-tripropionato)chromium(III) trihydrate, [Cr(edtrp)(H2O)]center dot 3H(2)O. in Transition Metal Chemistry
Kluwer Academic Publ, Dordrecht., 28(1), 37-42.
https://doi.org/10.1023/A:1022506427516

Grubišić S, Gruden-Pavlović M, Niketic S, Sakagami-Yoshida N, Kaizaki S. Structural characterization of the trans-equatorial isomer of (aqua)(ethylenediamine-N,N,N '-tripropionato)chromium(III) trihydrate, [Cr(edtrp)(H2O)]center dot 3H(2)O. in Transition Metal Chemistry. 2003;28(1):37-42.
doi:10.1023/A:1022506427516 .

Grubišić, Sonja, Gruden-Pavlović, Maja, Niketic, SR, Sakagami-Yoshida, N, Kaizaki, S, "Structural characterization of the trans-equatorial isomer of (aqua)(ethylenediamine-N,N,N '-tripropionato)chromium(III) trihydrate, [Cr(edtrp)(H2O)]center dot 3H(2)O" in Transition Metal Chemistry, 28, no. 1 (2003):37-42,
https://doi.org/10.1023/A:1022506427516 . .

TY  - JOUR
AU  - Grubišić, Sonja
AU  - Gruden-Pavlović, Maja
AU  - Niketic, SR
AU  - Kaizaki, S
AU  - Sakagami-Yoshida, N
PY  - 2003
UR  - https://cherry.chem.bg.ac.rs/handle/123456789/147
AB  - The structure of the cis-equatorial isomer of [Cr(ed3a)(H2O)] .H2O (ed3a = ethylenediamine-N, N, N'-triacetate ion) was determined by X-ray diffraction method. The complex crystallizes in the monoclinic space group P2(1)/n, a = 7.004(l) Angstrom, b = 15.958(2) Angstrom, c = 11.046(l) Angstrom, beta = 97.16(l)degrees , and Z = 4. Conformational analysis of the three possible geometrical isomers, trans(H2O,N'), trans(H2O,N-H), and trans(H2O,O) of [Cr(ed3a)(H2O)] moiety, performed using the consistent force field (CFF) program with the recently developed parameters for EDTA-type complexes, yielded structural details and energies of the minimized form for each of the isomers. Calculated energies showed that the cis-eq isomer is the most stable one, with the geometry in a very good agreement with the crystallographic structure. Comparison of the molecular mechanics calculations with those for the analogous [Cr(ed3p)(H2O)] - H2O (ed3p = ethylenediamine-N, N, N'-tripropionate ion) revealed some general patterns for the conformational preference of EDTA-type complexes. (C) 2003 Elsevier B.V. All rights reserved.
PB  - Elsevier Science Bv, Amsterdam
T2  - Inorganic Chemistry Communications
T1  - Structural characterization and conformational analysis of (aqua)(ethylenediamine-N,N,N '-triacetato)chromium(III) monohydrate complex. Crystal structure of the cis-equatorial isomer of [Cr(ed3a)(H2O)]center dot H2O
VL  - 6
IS  - 9
SP  - 1180
EP  - 1184
DO  - 10.1016/S1387-7003(03)00220-X
ER  - 

@article{
author = "Grubišić, Sonja and Gruden-Pavlović, Maja and Niketic, SR and Kaizaki, S and Sakagami-Yoshida, N",
year = "2003",
abstract = "The structure of the cis-equatorial isomer of [Cr(ed3a)(H2O)] .H2O (ed3a = ethylenediamine-N, N, N'-triacetate ion) was determined by X-ray diffraction method. The complex crystallizes in the monoclinic space group P2(1)/n, a = 7.004(l) Angstrom, b = 15.958(2) Angstrom, c = 11.046(l) Angstrom, beta = 97.16(l)degrees , and Z = 4. Conformational analysis of the three possible geometrical isomers, trans(H2O,N'), trans(H2O,N-H), and trans(H2O,O) of [Cr(ed3a)(H2O)] moiety, performed using the consistent force field (CFF) program with the recently developed parameters for EDTA-type complexes, yielded structural details and energies of the minimized form for each of the isomers. Calculated energies showed that the cis-eq isomer is the most stable one, with the geometry in a very good agreement with the crystallographic structure. Comparison of the molecular mechanics calculations with those for the analogous [Cr(ed3p)(H2O)] - H2O (ed3p = ethylenediamine-N, N, N'-tripropionate ion) revealed some general patterns for the conformational preference of EDTA-type complexes. (C) 2003 Elsevier B.V. All rights reserved.",
publisher = "Elsevier Science Bv, Amsterdam",
journal = "Inorganic Chemistry Communications",
title = "Structural characterization and conformational analysis of (aqua)(ethylenediamine-N,N,N '-triacetato)chromium(III) monohydrate complex. Crystal structure of the cis-equatorial isomer of [Cr(ed3a)(H2O)]center dot H2O",
volume = "6",
number = "9",
pages = "1180-1184",
doi = "10.1016/S1387-7003(03)00220-X"
}

Grubišić, S., Gruden-Pavlović, M., Niketic, S., Kaizaki, S.,& Sakagami-Yoshida, N.. (2003). Structural characterization and conformational analysis of (aqua)(ethylenediamine-N,N,N '-triacetato)chromium(III) monohydrate complex. Crystal structure of the cis-equatorial isomer of [Cr(ed3a)(H2O)]center dot H2O. in Inorganic Chemistry Communications
Elsevier Science Bv, Amsterdam., 6(9), 1180-1184.
https://doi.org/10.1016/S1387-7003(03)00220-X

Grubišić S, Gruden-Pavlović M, Niketic S, Kaizaki S, Sakagami-Yoshida N. Structural characterization and conformational analysis of (aqua)(ethylenediamine-N,N,N '-triacetato)chromium(III) monohydrate complex. Crystal structure of the cis-equatorial isomer of [Cr(ed3a)(H2O)]center dot H2O. in Inorganic Chemistry Communications. 2003;6(9):1180-1184.
doi:10.1016/S1387-7003(03)00220-X .

Grubišić, Sonja, Gruden-Pavlović, Maja, Niketic, SR, Kaizaki, S, Sakagami-Yoshida, N, "Structural characterization and conformational analysis of (aqua)(ethylenediamine-N,N,N '-triacetato)chromium(III) monohydrate complex. Crystal structure of the cis-equatorial isomer of [Cr(ed3a)(H2O)]center dot H2O" in Inorganic Chemistry Communications, 6, no. 9 (2003):1180-1184,
https://doi.org/10.1016/S1387-7003(03)00220-X . .

TY  - JOUR
AU  - Grubišić, Sonja
AU  - Gruden-Pavlović, Maja
AU  - Niketic, SR
AU  - Sakagami-Yoshida, N
AU  - Kaizaki, S
PY  - 2002
UR  - https://cherry.chem.bg.ac.rs/handle/123456789/488
AB  - Conformational analysis of the three geometrical isomers of (aqua)(ethylenediamine-tripropionato)cliromium(III) has been performed with the Consistent Force Field (CFF) program. Four stable conformations were identified for trans(H2O,O) and trans(H2O,N-H), and five stable conformations for trans(H2O,N') geometrical isomer. Their structure and relative strain were analyzed and compared with the available experimental data. The conformer representing the global minimum (population 58% at 298 K) was found to match closely the X-ray structure of the trans(H2O,N-H) isomer. The factors which determine the individual chelate ring conformations, and conformational transmission through the entire ligand system was elucidated, and a possible extension of this analysis to other EDTA-type complexes is indicated. (C) 2002 Elsevier Science B.V. All rights reserved.
PB  - Elsevier Science Bv, Amsterdam
T2  - Journal of Molecular Structure
T1  - Conformational analysis of EDTA-type chromium(III) complexes with beta-propionato metal chelate rings
VL  - 609
IS  - 1-3
SP  - 1
EP  - 9
DO  - 10.1016/S0022-2860(01)00856-0
ER  - 

@article{
author = "Grubišić, Sonja and Gruden-Pavlović, Maja and Niketic, SR and Sakagami-Yoshida, N and Kaizaki, S",
year = "2002",
abstract = "Conformational analysis of the three geometrical isomers of (aqua)(ethylenediamine-tripropionato)cliromium(III) has been performed with the Consistent Force Field (CFF) program. Four stable conformations were identified for trans(H2O,O) and trans(H2O,N-H), and five stable conformations for trans(H2O,N') geometrical isomer. Their structure and relative strain were analyzed and compared with the available experimental data. The conformer representing the global minimum (population 58% at 298 K) was found to match closely the X-ray structure of the trans(H2O,N-H) isomer. The factors which determine the individual chelate ring conformations, and conformational transmission through the entire ligand system was elucidated, and a possible extension of this analysis to other EDTA-type complexes is indicated. (C) 2002 Elsevier Science B.V. All rights reserved.",
publisher = "Elsevier Science Bv, Amsterdam",
journal = "Journal of Molecular Structure",
title = "Conformational analysis of EDTA-type chromium(III) complexes with beta-propionato metal chelate rings",
volume = "609",
number = "1-3",
pages = "1-9",
doi = "10.1016/S0022-2860(01)00856-0"
}

Grubišić, S., Gruden-Pavlović, M., Niketic, S., Sakagami-Yoshida, N.,& Kaizaki, S.. (2002). Conformational analysis of EDTA-type chromium(III) complexes with beta-propionato metal chelate rings. in Journal of Molecular Structure
Elsevier Science Bv, Amsterdam., 609(1-3), 1-9.
https://doi.org/10.1016/S0022-2860(01)00856-0

Grubišić S, Gruden-Pavlović M, Niketic S, Sakagami-Yoshida N, Kaizaki S. Conformational analysis of EDTA-type chromium(III) complexes with beta-propionato metal chelate rings. in Journal of Molecular Structure. 2002;609(1-3):1-9.
doi:10.1016/S0022-2860(01)00856-0 .

Grubišić, Sonja, Gruden-Pavlović, Maja, Niketic, SR, Sakagami-Yoshida, N, Kaizaki, S, "Conformational analysis of EDTA-type chromium(III) complexes with beta-propionato metal chelate rings" in Journal of Molecular Structure, 609, no. 1-3 (2002):1-9,
https://doi.org/10.1016/S0022-2860(01)00856-0 . .