@PhdThesis{diss_mods_00008361, author = {Westphal, Anne}, title = {UV/Vis, MCD and EPR Spectra of Mononuclear Manganese and Molybdenum Complexes}, year = {2012}, publisher = {Christian-Albrechts-Universit{\"a}t zu Kiel}, address = {Kiel}, keywords = {bioinorganic model complexes; magnetic circular dichroism; EPR; parallel mode EPR}, abstract = {This PhD thesis deals with the spectroscopic characterization of the electronic structures of mononuclear manganese and molybdenum complexes. At this, in addition to UV/Vis absorption spectroscopy, electron paramagnetic resonance (EPR) and magnetic circular dichroism (MCD) spectroscopy were applied in this work. Additionally, new procedures for the general analysis of MCD C-term intensities were developed within the scope of this thesis. It is divided into four parts. Following a general procedure for the determination of MCD intensities and signs, the MCD spectrum of a molybdenum(V) complex was analyzed in the first part. Theoretical expressions were derived for the observed transitions. In the second part, a series of manganese(III) complexes was studied by UV/Vis, EPR and MCD spectroscopy. Here, especially the influence of the variation of the ligand field strength was analyzed. The electronic transitions of a series of molybdenum(III) halogenido complexes were analyzed by UV/Vis spectroscopy in the third part. Molecular orbitals and electronic transitions were computed by (time-dependent) DFT. In the last part, the EPR spectra of molybdenum(III) and -(V) complexes were used as test spectra for spectral simulations using the XSophe simulation software suite.}, url = {https://macau.uni-kiel.de/receive/diss_mods_00008361}, file = {:https://macau.uni-kiel.de/servlets/MCRFileNodeServlet/dissertation_derivate_00004239/westphal_diss.pdf:PDF}, language = {en} }