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Molecular mechanics study of nickel(II) octaethylporphyrin adsorbed on graphite(0001)

dc.creatorGruden-Pavlović, Maja
dc.creatorGrubišić, Sonja
dc.creatorZlatar, Matija
dc.creatorNiketić, Svetozar R.
dc.date.accessioned2018-11-22T00:11:18Z
dc.date.available2018-11-22T00:11:18Z
dc.date.issued2007
dc.identifier.issn1422-0067
dc.identifier.urihttps://cherry.chem.bg.ac.rs/handle/123456789/860
dc.description.abstractThe effects of adsorption on the graphite(0001) surface on the nonplanar distortions of nickel(II) octaethylporphyrin were studied by molecular mechanics (MM) approach. Using the Consistent Force Field (CFF) program with previously developed parameters for metalloporphyrins and supplemented to treat intermolecular interactions geometry optimizations were carried out for 43 conformations of 28 distinct conformers of nickel(II) octaethylporphyrin. The stable energy-minimized conformers were stereochemically characterized, analyzed by the Normal-coordinate Structural Decomposition (NSD) method and compared with the available theoretical and experimental data for the isolated nickel(II) octaethylporphyrin structures.en
dc.publisherMdpi Ag, Basel
dc.relationinfo:eu-repo/grantAgreement/MESTD/MPN2006-2010/142017/RS//
dc.rightsopenAccess
dc.rights.urihttps://creativecommons.org/licenses/by/4.0/
dc.sourceInternational Journal of Molecular Sciences
dc.subjectnickel(II) octaethylporphyrinen
dc.subjectgraphite(0001) surfaceen
dc.subjectmolecular mechanicsen
dc.subjectnormal-coordinate structural decompositionen
dc.titleMolecular mechanics study of nickel(II) octaethylporphyrin adsorbed on graphite(0001)en
dc.typearticle
dc.rights.licenseBY
dcterms.abstractГруден-Павловић, Маја; Златар, Матија; Грубисиц, Соња; Никетиц, Светозар Р.;
dc.citation.volume8
dc.citation.issue8
dc.citation.spage810
dc.citation.epage829
dc.identifier.wos000249057000007
dc.identifier.doi10.3390/i8080810
dc.citation.other8(8): 810-829
dc.citation.rankM23
dc.type.versionpublishedVersion
dc.identifier.scopus2-s2.0-34548436534
dc.identifier.fulltexthttps://cherry.chem.bg.ac.rs/bitstream/id/10056/858.pdf


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