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Aproksimacije funkcionala gustine u proučavanju energija spinskih stanja kompleksa prelaznih metala.

dc.contributor.advisorGruden-Pavlović, Maja
dc.contributor.otherSwart, Marcel
dc.contributor.otherZlatović, Mario
dc.contributor.otherZlatar, Matija
dc.contributor.otherBrowne, Wesley
dc.creatorStepanović, Stepan
dc.date.accessioned2019-02-04T12:28:44Z
dc.date.available2019-02-04T12:28:44Z
dc.date.issued2018
dc.identifier.urihttp://eteze.bg.ac.rs/application/showtheses?thesesId=5998
dc.identifier.urihttps://fedorabg.bg.ac.rs/fedora/get/o:18252/bdef:Content/download
dc.identifier.urihttp://vbs.rs/scripts/cobiss?command=DISPLAY&base=70036&RID=50436879
dc.identifier.urihttp://nardus.mpn.gov.rs/123456789/9878
dc.identifier.urihttp://cer.ihtm.bg.ac.rs/handle/123456789/2581
dc.description.abstractMany fascinating features of coordination chemistry originate from the fact that small changes in metal ion environment can induce big changes in the properties of the compounds. Moreover, most transition-metal (TM) ions with partially filled d-shells can manifest different spin multiplicity in the ground state that is, different spin states. The identity of the ground spin state and the analysis and description of close lying states of different multiplicity is of crucial importance for the understanding of the microscopic origin of the reactivity, electrochemistry and photochemistry in biomolecules, industrial catalysis and in spin crossover compounds. However, elucidating the role and effect of different spin states on the properties of a system, and even determining which spin state occurs naturally, is challenging task both from an experimental and theoretical point-of-view...en
dc.description.abstractMnoge fascinantne osobenosti koordinacione hemije potiču od činjenice da male promene u okruženju centralnog metala mogu izazvati velike promene u svojstvima jedinjenja. Štaviše, većina jona prelaznih metala (TM) sa delimično popunjenim d-orbitalama može manifestovati različit spinski multiplicitet u osnovnom stanju, tj. različita spinska stanja. Identitet osnovnog spinskog stanja i analiza i opis bliskih spinskih stanja različitog multipliciteta su od ključnog značaja za razumevanje mikroskopskog porekla reaktivnosti, elektrohemijskih osobina, fotohemijskog ponašanja biomolekula, industrijske katalize i spin-crossover (SCO) jedinjenja. Međutim, razjašnjavanje uloge i efekta različitih spinskih stanja na osobine sistema, pa čak i samo određivanje osnovnog spinskog stanja je komplikovan zadatak sa eksperimentalne kao i teorijske tačke gledišta...sr
dc.formatapplication/pdf
dc.languageen
dc.publisherУниверзитет у Београду, Хемијски факултетsr
dc.rightsopenAccess
dc.sourceУниверзитет у Београдуsr
dc.subjectMultideterminental Density Functional Theoryen
dc.subjectMultideterminantna Teorija funkcionala gustinesr
dc.subjectSpinska stanjasr
dc.subjectBiomimetički model sistemisr
dc.subjectJahn-Teller-ov efekatsr
dc.subjectReakcioni mehanizmisr
dc.subjectSpin statesen
dc.subjectBiomimetic model szstemsen
dc.subjectJahn-Teller effecten
dc.subjectReaction mechanisamsen
dc.titleDensity functional approximations for spin state energetics in transition-metal complexesen
dc.title.alternativeAproksimacije funkcionala gustine u proučavanju energija spinskih stanja kompleksa prelaznih metala.rs
dc.typedoctoralThesisen
dc.rights.licenseBY
dcterms.abstractГруден-Павловић, Маја; Сwарт, Марцел ; Броwне, Wеслеy; Златар, Матија; Златовић, Марио; Степановић, Степан М.;
dc.identifier.fulltexthttp://cer.ihtm.bg.ac.rs//bitstream/id/8896/2579.pdf
dc.identifier.fulltexthttp://cer.ihtm.bg.ac.rs/bitstream/id/13649/2579-teza.pdf
dc.type.versionpublishedVersion


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