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
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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 so...me general patterns for the conformational preference of EDTA-type complexes. (C) 2003 Elsevier B.V. All rights reserved.
Ključne reči:
Cr(III) complexes / multidentate chelates / X-ray crystal structure / molecular mechanics (MM)Izvor:
Inorganic Chemistry Communications, 2003, 6, 9, 1180-1184Izdavač:
- Elsevier Science Bv, Amsterdam
DOI: 10.1016/S1387-7003(03)00220-X
ISSN: 1387-7003
WoS: 000185247500004
Scopus: 2-s2.0-0043265213
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Hemijski fakultet / Faculty of ChemistryTY - 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 . .