@phdthesis{Maksimenka2010,
  author    = {Maksimenka, Katsiaryna},
  title     = {Absolute Configuration by Circular Dichroism: Quantum Chemical CD Calculations},
  url       = {http://nbn-resolving.de/urn:nbn:de:bvb:20-opus-56552},
  school      = {Universit{\"a}t W{\"u}rzburg},
  year      = {2010},
  abstract  = {Quantum chemical calculations of circular dichroism (CD) spectra in combination with experimental CD studies are one of the most efficient analytical tools for the elucidation of the three-dimensional structure of a chiral molecule. In the present work 18 chiral compounds of most different molecular structures and origins were investigated using various theoretical methods (the semiempirical CIS methods, the time-dependent DFT and DFT/MRCI approaches). The advantages and limitations of the applied methods were discussed in the context of the studied compounds. Furthermore, the last part of this work deals with the CD investigations of a chiral compound in the crystalline state. A well-known natural product with a specific conformation/CD spectrum behavior was used as a model compound to examine a novel solid-state CD method and to investigate the possibility of its improvement to provide a higher reliability for the assignment of the absolute configuration.},
  subject      = {Circular-Dichroismus},
  language  = {en}
}