Приказ основних података о документу

dc.creatorGrubišić, Sonja
dc.creatorMilčić, Miloš
dc.creatorRadanović, Dušanka
dc.creatorNiketić, Svetozar R.
dc.date.accessioned2019-04-19T08:35:03Z
dc.date.issued2006
dc.identifier.issn0022-2860
dc.identifier.urihttps://cer.ihtm.bg.ac.rs/handle/123456789/2661
dc.description.abstractConformational analysis of the three possible geometrical isomers: trans(O5), trans(O5O6) and trans(O6) of the sexidentate [Rh(1,3-pddadp)]- complex, and of the 10 possible isomers: four cis-equatorial, four cis-polar and two trans-equatorial of the quinquedentate [Rh(1,3-pddadp)Cl]2- complex was 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 rhodium(III). The force field is of maximally diagonal type. The energy-minimized structure of the cis-polar,trans(Cl,O5) isomer, having the same absolute configuration at the nitrogen atoms and 5-6-6 ring system in the G plane, represents the global minimum for the quinquedentate [Rh(1,3-pddadp)Cl]2- species. In the case of sexidentate [Rh(1,3-pddadp)]- complex the lowest energy conformer corresponds to the trans(O5O6) configuration. CFF calculations reproduced very well all crystallographically characterized structures: trans(O5)-[Rh(1,3-pddadp)]-, trans(O5O6)-[Rh(1,3-pddadp)]- and cis-polar,trans(Cl,O5)-[Rh(1,3-pddadp)Cl]2-. Comparison of the present molecular mechanics results with those for the analogous complexes revealed some general patterns for the conformational preferences of edta-type complexes. © 2006 Elsevier B.V. All rights reserved.en
dc.relationinfo:eu-repo/grantAgreement/MESTD/MPN2006-2010/142017/RS//
dc.rightsrestrictedAccess
dc.sourceJournal of Molecular Structure
dc.subjectMolecular mechanics (MM)en
dc.subjectMultidentate chelatesen
dc.subjectRhodium(III) complexesen
dc.titleConformational analysis of edta-type rhodium(III) complexes with mixed five- and six-membered chelate rings. Structural analysis of conformational flexibility in rhodium(III) complexes containing 1,3-propanediamine-N,N′-diacetate-N,N′-di-3-propionate liganden
dc.typearticle
dc.rights.licenseARR
dcterms.abstractНикетић, С.Р.; Грубишић, С.; Милчић, Милош К.; Радановић, Душанка Д.;
dc.citation.volume794
dc.citation.issue1-3
dc.citation.spage125
dc.citation.epage132
dc.citation.rankM23
dc.identifier.doi10.1016/j.molstruc.2006.01.044
dc.identifier.scopus2-s2.0-33746812209
dc.identifier.wos000240845400016
dc.type.versionpublishedVersionen


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Приказ основних података о документу