English
norskBonding in low-coordinate complexes : what, if anything, is special?
Permanent link
https://hdl.handle.net/10037/1725
Date
2008-10-14Type
Doctoral thesisDoktorgradsavhandling
Abstract
To 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 (MnII/III, FeII/III/IV, CoII/III) 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.
Description
The four papers of the thesis are not available in Munin, due to publishers' restrictions:
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 http://dx.doi.org/10.1021/ic050486q
2. Tangen, E.; Conradie, J.; Ghosh, A. "The Challenge of Being Straight: Explaining the Linearity of a Low-Spin {FeNO}7 Unit in a Tropocoronand Complex," Inorganic Chemistry 2005, 44, 8699-8706. (American Chemical Society) Available at http://dx.doi.org/10.1021/ic050781a
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 http://dx.doi.org/10.1016/j.jinorgbio.2006.01.029
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 http://dx.doi.org/10.1021/ct600318n
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 http://dx.doi.org/10.1021/ic050486q
2. Tangen, E.; Conradie, J.; Ghosh, A. "The Challenge of Being Straight: Explaining the Linearity of a Low-Spin {FeNO}7 Unit in a Tropocoronand Complex," Inorganic Chemistry 2005, 44, 8699-8706. (American Chemical Society) Available at http://dx.doi.org/10.1021/ic050781a
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 http://dx.doi.org/10.1016/j.jinorgbio.2006.01.029
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 http://dx.doi.org/10.1021/ct600318n
Publisher
Universitetet i TromsøUniversity of Tromsø
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