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@PHDTHESIS{Attig:228916,
      author       = {Attig, Theo},
      othercontributors = {Stahl, Wolfgang},
      title        = {{K}onformerenanalyse von langkettigen {E}ssigsäureestern
                      mit {H}ilfe quantenchemischer und
                      mikrowellenspektroskopischer {U}ntersuchungen},
      address      = {Aachen},
      reportid     = {RWTH-CONV-143953},
      pages        = {128 S. : graph. Darst.},
      year         = {2013},
      note         = {Zsfassung in dt. und engl. Sprache; Aachen, Techn.
                      Hochsch., Diss., 2013},
      abstract     = {The rotational spectra of n-butyl acetate (CH3-COO-C4H9),
                      n-pentyl acetate (CH3-COO-C5H11), and n-hexyl acetate
                      (CH3-COO-C6H13) were recorded using molecular beam Fourier
                      transform microwave spectroscopy. First of all, ab initio
                      calculations were carried out for every conformer at MP2/6
                      311++G(d,p) level. The theoretical rotational constants were
                      used to predict the spectra. In the next step, broadband
                      scans were recorded in selected ranges and the measured
                      lines were re-measured in the high resolution mode. Three
                      conformers were assigned for the molecule n-butyl acetate,
                      two for the molecule n-pentyl acetate, and one for the
                      molecule n-hexyl acetate. Comparing the experimental with
                      the theoretical values, the structures of these assigned
                      conformers were obtained. The strongest lines of each
                      spectrum belong to the conformer with the lowest energy,
                      which has C1 symmetry. A conformer with CS symmetry was
                      assigned for each of the molecules n-butyl acetate and n
                      pentyl acetate. Comparing the structures of the conformers
                      with lowest energy, the results show, that by extending the
                      carbon chain successively, the previous structure is
                      conserved. The new carbon atoms are added antiperiplanar.
                      For the energetically lowest conformers of n-butyl acetate,
                      n-pentyl acetate, and n hexyl acetate quantum chemical
                      calculations with different methods and basis sets were
                      carried out. The used methods are Hartee-Fock (HF), second
                      order Møller-Plesset perturbation theory (MP2), Density
                      Functional Theory (DFT) with the Becke Lee Yang functional
                      (B3LYP). The used basis sets are 6-31G(d,p), 6 31+G(d,p),
                      6-31++G(d,p), 6 311G(d,p), 6-311+G(d,p), and 6 311++G(d,p).
                      The investigations have shown, that the best agreement
                      between the experimental and theoretical values are observed
                      at the MP2/6-311+G(d,p) level. The MP2/6 311++G(d,p) level,
                      which has been used in this work has also a good agreement
                      and is suitable for predicting rotational constants of
                      acetic acetate esters.},
      keywords     = {Mikrowellenspektroskopie (SWD) / Essigsäureester (SWD) /
                      Quantenchemie (SWD)},
      cin          = {150000 / 153220},
      ddc          = {540},
      cid          = {$I:(DE-82)150000_20140620$ / $I:(DE-82)153220_20140620$},
      shelfmark    = {VE 5070},
      typ          = {PUB:(DE-HGF)11},
      urn          = {urn:nbn:de:hbz:82-opus-48264},
      url          = {https://publications.rwth-aachen.de/record/228916},
}