@phdthesis{Goetz2009,
  author    = {G{\"o}tz, Kathrin Claudia},
  title     = {Bond analysis of metal-element interactions in molecules and solids applying embedding and density functional techniques},
  url       = {http://nbn-resolving.de/urn:nbn:de:bvb:20-opus-39373},
  school      = {Universit{\"a}t W{\"u}rzburg},
  year      = {2009},
  abstract  = {Within this thesis, the analysis and hence the better comprehension of the chemical bond within metal-element compounds is the central topic. By use of various DFT methods a selection of M-E interactions have been modeled and analyzed via Bader's QTAIM, the ELF and NBO techniques. Special focus was set on a series of transition metal borylene and carbene complexes, and the Li-C bonds as representatives for main group organometallics. Therefore, this thesis is split into three parts:(I) An introduction reviewing the quantum chemical machinery as well as the analysis tools applied for the evaluation of chemical bonds. (II) Within the second part the chemical interactions taking place in transition metal complexes are studied focusing on borylenes and cognate carbenes. (III) In Part III, a broad overview of the appropriate modeling and nature of the Li-C bond as well as intermolecular interactions in methyllithium is provided.},
  subject      = {Bindungsanalyse},
  language  = {en}
}