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Kerscher, Tobias (2010): Stickstoffheterocyclen als Chelatliganden. Dissertation, LMU München: Faculty of Chemistry and Pharmacy
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Abstract

In this thesis, crystal structures of metal complexes of various five membered heterocyclic compounds are presented. The heterocyclic compounds were either already literature known or newly synthesized, in which case crystal structures of the compounds are also included. The investigation was concentrated on compounds that might show photoisomeric behaviour. Here, nitrosyl and nitrito comlexes were considered, since both are known to undergo isomerization reactions by the influence of light. Experimental and computational chemical investigations on some model compounds lead to the conclusion that the sterical demand of the equatorial ligands and the shape and the electrostatic properties of the cavity around the nitrosyl or nitrito ligand in the crystal have a large influence on the relative stability of the different isomers and the reaction pathways between them as well on the electronic ground state potential hypersurface as on those of the excited states.