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Conformational 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 ligand
dc.creator | Grubišić, Sonja | |
dc.creator | Milčić, Miloš | |
dc.creator | Radanović, Dušanka | |
dc.creator | Niketić, Svetozar R. | |
dc.date.accessioned | 2019-04-19T08:35:03Z | |
dc.date.issued | 2006 | |
dc.identifier.issn | 0022-2860 | |
dc.identifier.uri | https://cer.ihtm.bg.ac.rs/handle/123456789/2661 | |
dc.description.abstract | Conformational 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.relation | info:eu-repo/grantAgreement/MESTD/MPN2006-2010/142017/RS// | |
dc.rights | restrictedAccess | |
dc.source | Journal of Molecular Structure | |
dc.subject | Molecular mechanics (MM) | en |
dc.subject | Multidentate chelates | en |
dc.subject | Rhodium(III) complexes | en |
dc.title | Conformational 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 ligand | en |
dc.type | article | |
dc.rights.license | ARR | |
dcterms.abstract | Никетић, С.Р.; Грубишић, С.; Милчић, Милош К.; Радановић, Душанка Д.; | |
dc.citation.volume | 794 | |
dc.citation.issue | 1-3 | |
dc.citation.spage | 125 | |
dc.citation.epage | 132 | |
dc.citation.rank | M23 | |
dc.identifier.doi | 10.1016/j.molstruc.2006.01.044 | |
dc.identifier.scopus | 2-s2.0-33746812209 | |
dc.identifier.wos | 000240845400016 | |
dc.type.version | publishedVersion | en |