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dc.contributor.advisorGhosh, Abhik
dc.contributor.authorTangen, Espen
dc.date.accessioned2009-01-16T08:11:47Z
dc.date.available2009-01-16T08:11:47Z
dc.date.issued2008-10-14
dc.description.abstractTo contribute to the fundamental picture of the electronic structure of low-coordinate transition metal complexes, we have carried out a series of DFT studies on mono-imido and nitrosyl complexes for different metal ions (Mn<sup>II/III</sup>, Fe<sup>II/III/IV</sup>, Co<sup>II/III</sup>) and different systems of basal ligands. These studies reveal striking similarities of the electronic structure for these systems. The distinction of bent versus linear NO units is attributed to the ranking of the dz2 and dxz/yz parentage MOs relative to each other. Without a ligand trans to the NO group, the antibonding metal dz2- NO σ orbital interaction is lessened by mixing in metal pz, causing the MO to shift away from the NO ligand. This exact same orbital interaction appears to explain the existence of middle to late first-row transition metal imido complexes.en
dc.descriptionThe four papers of the thesis are not available in Munin, due to publishers' restrictions: <br>1. Tangen, E.; Svadberg, A.; Ghosh, A. "Toward Modeling H-NOX Domains: A DFT Study of Heme-NO Complexes as Hydrogen Bond Acceptors," Inorganic Chemistry 2005, 44, 7802-7805. (American Chemical Society) Available at <a href="http://dx.doi.org/10.1021/ic050486q">http://dx.doi.org/10.1021/ic050486q</a> <br>2. Tangen, E.; Conradie, J.; Ghosh, A. "The Challenge of Being Straight: Explaining the Linearity of a Low-Spin {FeNO}<sup>7</sup> Unit in a Tropocoronand Complex," Inorganic Chemistry 2005, 44, 8699-8706. (American Chemical Society) Available at <a href="http://dx.doi.org/10.1021/ic050781a">http://dx.doi.org/10.1021/ic050781a</a> <br>3. Conradie, J.; Tangen, E.; Ghosh, A. "Trigonal bipyramidal iron(III) and manganese(III) oxo, sulfido, and selenido complexes. An electronic-structural overview," Journal of Inorganic Biochemistry 2006, 100, 707-715. (Elsevier Science) Available at <a href="http://dx.doi.org/10.1016/j.jinorgbio.2006.01.029">http://dx.doi.org/10.1016/j.jinorgbio.2006.01.029</a> <br>4. Tangen, E.; Conradie, J.; Ghosh, A. "Bonding in Low-Coordinate Environments: Electronic Structure of Pseudotetrahedral Iron-Imido Complexes," J. Chem. Theory Comput. 2007, 3, 448-457. (American Chemical Society) Available at <a href="http://dx.doi.org/10.1021/ct600318n">http://dx.doi.org/10.1021/ct600318n</a>en
dc.format.extent3713029 bytes
dc.format.mimetypeapplication/pdf
dc.identifier.urihttps://hdl.handle.net/10037/1725
dc.identifier.urnURN:NBN:no-uit_munin_1493
dc.language.isoengen
dc.publisherUniversitetet i Tromsøen
dc.publisherUniversity of Tromsøen
dc.rights.accessRightsopenAccess
dc.rights.holderCopyright 2008 The Author(s)
dc.subjectVDP::Mathematics and natural science: 400::Chemistry: 440::Theoretical chemistry, quantum chemistry: 444en
dc.subjectVDP::Mathematics and natural science: 400::Chemistry: 440::Inorganic chemistry: 442en
dc.subjectlow-coordinateen
dc.subjectimidoen
dc.subjectnitrosylen
dc.subjectmolecular orbitalsen
dc.subjectTransition metalsen
dc.subjectDFTen
dc.titleBonding in low-coordinate complexes : what, if anything, is special?en
dc.typeDoctoral thesisen
dc.typeDoktorgradsavhandlingen


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