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dc.creatorGruden-Pavlović, Maja
dc.creatorGrubišić, Sonja
dc.creatorZlatar, Matija
dc.creatorNiketić, Svetozar R.
dc.date.accessioned2019-01-30T17:15:07Z
dc.date.available2019-01-30T17:15:07Z
dc.date.issued2007
dc.identifier.issn1422-0067
dc.identifier.urihttps://cer.ihtm.bg.ac.rs/handle/123456789/293
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
dc.relationinfo:eu-repo/grantAgreement/MESTD/MPN2006-2010/142017/RS//
dc.rightsopenAccess
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.licenseARR
dcterms.abstractГрубишић, Соња; Груден-Павловић, Маја; Никетиц, Светозар Р.; Златар, Матија;
dc.citation.volume8
dc.citation.issue8
dc.citation.spage810
dc.citation.epage829
dc.citation.other8(8): 810-829
dc.citation.rankM22
dc.identifier.doi10.3390/i8080810
dc.identifier.fulltexthttps://cer.ihtm.bg.ac.rs//bitstream/id/8974/291.pdf
dc.identifier.scopus2-s2.0-34548436534
dc.identifier.wos000249057000007
dc.type.versionpublishedVersion


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