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@PHDTHESIS{Fatima:475303,
      author       = {Fatima, Mariyam},
      othercontributors = {Schnell, Melanie},
      title        = {{A} systematic study of intermolecular interactions in
                      non-covalently bound complexes by using and expanding
                      advanced broadband rotational spectroscopy},
      school       = {University of Hamburg},
      type         = {Dissertation},
      reportid     = {PUBDB-2022-01316},
      pages        = {182},
      year         = {2020},
      note         = {Dissertation, University of Hamburg, 2020},
      abstract     = {The interplay between intra- and intermolecular forces,
                      with hydrogen bonding and London dispersion interactions
                      being among the most important ones, drives bio-molecular
                      aggregation and recognition processes. Although London
                      dispersion interactions were described in 1930 by Fritz
                      London, the importance of their contribution to intra- and
                      intermolecular interactions is still not well understood at
                      the quantitative level. With geometrically well‐defined
                      molecular model systems, where the interplay between
                      dispersion and hydrogen bonding is particularly interesting,
                      it is possible to systematically examine and quantify the
                      London dispersion contribution to intermolecular interaction
                      energies.The spectroscopy of the model systems in a cold
                      environment can give spectroscopic data of these systems at
                      low temperatures and isolated conditions, and this data can
                      be directly compared with the results from various
                      theoretical methods. Further, the experimental information
                      can be taken to benchmark quantum-chemical methods and can
                      be utilized in the development and the testing of newer
                      theoretical methods. Rotational spectroscopy, as employed in
                      this work, is a high resolution and highly sensitive
                      technique, which provides accurate structural information on
                      the different binding sites in the model systems and about
                      the intra- and intermolecular interactions within these
                      complexes.Within the framework of this thesis, three kinds
                      of complexes were studied in a systematic approach, which
                      can serve as suitable challenging systems for the
                      theoretical description and characterization of dispersion
                      interactions. The first explores the effect of dispersion
                      interactions when complexes are dominated by a strong
                      classical OH–O hydrogen bond, as studied in camphor
                      complexes with methanol and ethanol, respectively. In the
                      second category, the effect of dispersion interaction is
                      explored when complexes can form either via strong,
                      classical OH–O hydrogen bonds and weaker OH–π bonds in
                      the same molecule, as studied in the complexes of phenyl
                      vinyl ether with methanol, diphenyl ether with water,
                      tert-butyl alcohol and adamantanol, and dibenzofuran with
                      water, methanol, and tert-butyl alcohol. In the third
                      category, the effect of dispersion interaction on molecular
                      aggregation is investigated via complexes formed only by
                      weak OH–π and/or CH-O hydrogen bonds as well as π-π
                      dispersion interactions, as in the study of homodimers of
                      three similar molecules, diphenyl ether, dibenzofuran, and
                      fluorene, which have different structural flexibility.
                      Through these different model systems, we aim to investigate
                      how a preferred complex structure changes either by
                      introducing small changes in the main molecule or the
                      binding partner or on aggregation.The development of
                      chirped-pulse Fourier transform microwave spectroscopy has
                      enabled the recording of wide portions of a rotational
                      spectrum in a time-efficient way. With the advancement in
                      electronics, it is now possible to build microwave
                      spectrometers in a cost-effective way. Herein, a new design
                      of a cost-effective 18-26 GHz microwave spectrometer, based
                      on a segmented chirped-pulse approach, is built and
                      evaluated. This new design will help to make the powerful
                      technique of rotational spectroscopy more widespread.},
      cin          = {CFEL-SDCCM / FS-SMP},
      cid          = {I:(DE-H253)CFEL-SDCCM-20160915 /
                      I:(DE-H253)FS-SMP-20171124},
      pnm          = {631 - Matter – Dynamics, Mechanisms and Control
                      (POF4-631)},
      pid          = {G:(DE-HGF)POF4-631},
      experiment   = {EXP:(DE-MLZ)NOSPEC-20140101},
      typ          = {PUB:(DE-HGF)11},
      urn          = {urn:nbn:de:gbv:18-107163},
      url          = {https://bib-pubdb1.desy.de/record/475303},
}