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dc.creatorGruden-Pavlović, Maja
dc.creatorGrubišić, Sonja
dc.creatorNiketić, Svetozar R.
dc.date.accessioned2019-04-24T15:07:42Z
dc.date.available2019-04-24T15:07:42Z
dc.date.issued2004
dc.identifier.issn0162-0134
dc.identifier.urihttp://cer.ihtm.bg.ac.rs/handle/123456789/2681
dc.description.abstractMolecular mechanics (MM) calculations were used to analyze the puckering of metalloporphyrins as a function of metal ion size and the position of substituents on the porphyrin periphery, on a three series of octa- and tetrabromo tetraphenylporphyrins: without metal, and with Ni(II), and Tb(III) as representative small and large metal ions, respectively. Molecular energy optimization calculations were carried out using the Consistent Force Field (CFF) program, with the parameters developed previously and new parameters for bromine atom. Normal-coordinate structural decomposition (NSD) analysis was performed on the equilibrium structures obtained by MM calculations. The conformers are also stereochemically characterized, compared with available X-ray structures and with the conformers obtained in our previous MM study using chloro instead of bromo P-pyrrole substituents. (C) 2004 Elsevier Inc. All rights reserved.en
dc.publisherElsevier Science Inc, New York
dc.rightsrestrictedAccess
dc.sourceJournal of Inorganic Biochemistry
dc.subjectporphyrinsen
dc.subjectnon-planar conformationsen
dc.subjectmolecular mechanicsen
dc.subjectNi(II) porphyrinsen
dc.subjectTb(III) porphyrinsen
dc.subjectnormal-coordinate structural decompositionen
dc.titleConformational analysis of octa- and tetrabromo tetraphenylporphyrins and their Ni(II) and Tb(III) complexesen
dc.typearticle
dc.rights.licenseARR
dcterms.abstractГруден-Павловић, Маја; Грубишић, Соња; Никетиц, С. Р.;
dc.citation.volume98
dc.citation.issue8
dc.citation.spage1293
dc.citation.epage1302
dc.citation.other98(8): 1293-1302
dc.citation.rankM21
dc.identifier.pmid15271504
dc.identifier.doi10.1016/j.jinorgbio.2004.03.017
dc.identifier.scopus2-s2.0-3242667112
dc.identifier.wos000223383600005
dc.type.versionpublishedVersionen


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