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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
dc.creator | Grubišić, Sonja | |
dc.creator | Gruden-Pavlović, Maja | |
dc.creator | Niketic, SR | |
dc.creator | Kaizaki, S | |
dc.creator | Sakagami-Yoshida, N | |
dc.date.accessioned | 2018-11-22T00:05:29Z | |
dc.date.available | 2018-11-22T00:05:29Z | |
dc.date.issued | 2003 | |
dc.identifier.issn | 1387-7003 | |
dc.identifier.uri | https://cherry.chem.bg.ac.rs/handle/123456789/147 | |
dc.description.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. | en |
dc.publisher | Elsevier Science Bv, Amsterdam | |
dc.rights | restrictedAccess | |
dc.source | Inorganic Chemistry Communications | |
dc.subject | Cr(III) complexes | en |
dc.subject | multidentate chelates | en |
dc.subject | X-ray crystal structure | en |
dc.subject | molecular mechanics (MM) | en |
dc.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 | en |
dc.type | article | |
dc.rights.license | ARR | |
dc.citation.volume | 6 | |
dc.citation.issue | 9 | |
dc.citation.spage | 1180 | |
dc.citation.epage | 1184 | |
dc.identifier.wos | 000185247500004 | |
dc.identifier.doi | 10.1016/S1387-7003(03)00220-X | |
dc.citation.other | 6(9): 1180-1184 | |
dc.citation.rank | M22 | |
dc.type.version | publishedVersion | en |
dc.identifier.scopus | 2-s2.0-0043265213 |