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dc.creatorGrubišić, Sonja
dc.creatorRadanović, Dušanka
dc.creatorRychlewska, Urszula
dc.creatorWarzajtis, Beata
dc.creatorDrašković, Nenad S.
dc.creatorĐuran, Miloš
dc.creatorNiketić, Svetozar R.
dc.date.accessioned2021-02-24T14:40:06Z
dc.date.available2021-02-24T14:40:06Z
dc.date.issued2007
dc.identifier.issn0277-5387
dc.identifier.urihttps://cer.ihtm.bg.ac.rs/handle/123456789/4257
dc.description.abstractThe 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.sr
dc.language.isoensr
dc.publisherElseviersr
dc.relationinfo:eu-repo/grantAgreement/MESTD/MPN2006-2010/142017/RS//sr
dc.rightsrestrictedAccesssr
dc.sourcePolyhedronsr
dc.subjectCo(II), Ni(II), and Cr(III) complexessr
dc.subjectHexadentate chelatessr
dc.subjectInfinite water tapessr
dc.subjectMolecular mechanics (MM)sr
dc.subjectOne-dimensional Co(II)/Ba(II) coordination polymerssr
dc.titleConformational 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 tapessr
dc.typearticlesr
dc.rights.licenseARRsr
dcterms.abstractДрашковић, Ненад С.; Грубишић, Соња; Радановић, Душанка; Рyцхлеwска, Урсзула; Wарżајтис, Беата; Ђуран, Милош; Никетић, Светозар Р.;
dc.citation.volume26
dc.citation.issue13
dc.citation.spage3437
dc.citation.epage3447
dc.citation.rankM21
dc.identifier.doi10.1016/j.poly.2007.03.029
dc.identifier.scopus2-s2.0-34447574690
dc.identifier.wos000249001300066
dc.type.versionpublishedVersionsr


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