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Modelling pyrazine and tetrazine complex ions of iron by DFT

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dc.contributor Graduate Program in Chemistry.
dc.contributor.advisor Varnalı, Tereza.
dc.contributor.author Ünan, Pınar.
dc.date.accessioned 2023-03-16T11:01:19Z
dc.date.available 2023-03-16T11:01:19Z
dc.date.issued 2007.
dc.identifier.other CHEM 2007 U53
dc.identifier.uri http://digitalarchive.boun.edu.tr/handle/123456789/14435
dc.description.abstract In coordination chemistry, mixed valency is widespread, from superconductors to minerals, magnetic molecular clusters and even enzymes. Mixed valency occurs when the same chemical element is found in two different oxidation states in the same molecule or solid. After the detailed structure and electronic analysis of the ligands tetrazine(tz) and pyrazine(pyz) the metal framework of iron with CN co-ligands, in a progressive manner, mononuclear [(L)Fe(CN)5]-2,-3 (L:tz, pyz), dinuclear [(μ-L){Fe(CN)5}2]-4,-5 complexes and trinuclear trans/cis [Fe(CN)5(L)Fe(CN)4(L)Fe(CN)5]-5,-6,-7 complexes are optimized. Some studies on the mononuclear complex (mnc) and mixed valent dinuclear complex (dnc) of Fe in the literature exist but none on tnc complexes. These complexes have been modeled making use of B3LYP (Becke-3-parameters-Lee-Yang-Parr functional) calculations. Comparison of bond lengths, Muliken charges, frontier orbitals, and spins of odd electron species at each level allows a close look at the presence of metal ligand charge transfer (MLCT) and/or intervalence charge transfer (IVCT) of pyrazine and tetrazine iron complexes.
dc.format.extent 30cm.
dc.publisher Thesis (M.S.)-Bogazici University. Institute for Graduate Studies in Science and Engineering, 2007.
dc.subject.lcsh Complex ions.
dc.subject.lcsh Iron.
dc.subject.lcsh Pyrazines.
dc.subject.lcsh Tetrazine.
dc.subject.lcsh Density functionals.
dc.title Modelling pyrazine and tetrazine complex ions of iron by DFT
dc.format.pages xiii, 52 leaves;


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