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dc.contributor.advisorGhosh, Abhik
dc.contributor.authorNkeng, Agbor Moses
dc.date.accessioned2008-07-03T10:52:47Z
dc.date.available2008-07-03T10:52:47Z
dc.date.issued2008-05-15
dc.description.abstractCr(III) metal ion in low spin triamidoamine-supported chromium(III) carbonyl complex {[(RN)3N]CrCO, 1} has a unique feature of S=1/2 being unusual for a Cr(III) metal ion, which is high spin with S=3/2 in most complexes and this gives us the basis for this theoretical study. The primary preoccupation has been to determine the electronic ground state and other low-energy state with much emphasis places on the bonding scheme of the conformation obtained at this ground state. DFT calculations elucidated this bonding scheme paying special attention on the Cr-CO metal-ligand π backbonding. Varying the auxiliary ligand (where R= H, CH3, or C6H5) gave significant changes on the results obtained for the metal-ligand backbonding. Their molecular structures were described revealing a trigonal bipyramidal coordination geometry of the chromium center with all structures having Cr-CO bond angle of 180o being the most stable. Calculations with the highly efficient OLYP, BLYP, OPBE and PW91 DFT functionals with a variation of the spin occupations gave interesting results. An electronic structural analysis of these structures at their different spin occupations indicated that besides the electronic ground state other low-energy states do exist. From a broader perspective, comparison of the results obtained with variation of DFT exchange functionals, spin occupation, auxiliary groups, their respective changes affected on the geometry (bond angles and bond lengths) and on their electronic structures gave a better understanding of the bonding scheme of this complex.en
dc.format.extent1992978 bytes
dc.format.extent2067 bytes
dc.format.mimetypeapplication/pdf
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dc.identifier.urihttps://hdl.handle.net/10037/1526
dc.identifier.urnURN:NBN:no-uit_munin_1275
dc.language.isoengen
dc.publisherUniversitetet i Tromsøen
dc.publisherUniversity of Tromsøen
dc.rights.accessRightsopenAccess
dc.rights.holderCopyright 2008 The Author(s)
dc.subject.courseIDKJE-3900nor
dc.subjectVDP::Mathematics and natural science: 400::Chemistry: 440::Inorganic chemistry: 442en
dc.subjectChromiumen
dc.subjecttriamidoamineen
dc.subjectcarbonylen
dc.subjectmetal ionen
dc.subjectliganden
dc.subjectbackbondingen
dc.subjectmetal-ligand backbondingen
dc.subjectDensity-Functional Theory (DFT)en
dc.subjectexchange (XC) functionalsen
dc.subjectspin occupationen
dc.titleBonding in a triamidoamine-supported chromium(III) carbonylen
dc.typeMaster thesisen
dc.typeMastergradsoppgaveen


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