@phdthesis{Schleier2021,
  author    = {Schleier, Domenik},
  title     = {Using Photoionization to Investigate Reactive Boron Species and the Kinetics of Hydrocarbon Radicals},
  doi       = {10.25972/OPUS-24213},
  url       = {http://nbn-resolving.de/urn:nbn:de:bvb:20-opus-242137},
  school      = {Universit{\"a}t W{\"u}rzburg},
  year      = {2021},
  abstract  = {This thesis highlights the importance of isomer-selective approaches for the complete analysis of chemical processes. The method of choice is photoelectron/photoion coincidence spectroscopy, which allows simultaneous detection of electrons and ions coming from a single ionization event. Ionization techniques are sensitive and can record multiple species simultaneously, rendering them ideal tools to probe molecular transformations. Coupling these setups to synchrotron radiation allows one to analyze complex mixtures with isomer selectivity, based on ionization energies and vibrational structure in the cation, without any prior separation steps. Only few setups exist that can be used to gather these data, although their impact and applicability is growing steadily in various fields. For closed-shell species an easier and more widely used method is gas-chromatography, but most open shell species would not survive the separation process. Due to the reactivity of radicals they have to be created by selectively converting stable precursor molecules. Depending on the radical generation method different properties can be investigated ranging from thermodynamic data, over concentrations in high temperature environments, to chemical kinetics. The first part of this thesis deals with the determination of bimolecular rate constants. Isomeric hydrocarbon radicals were generated by a high intense UV light pulses and their kinetics with oxygen was measured. The pressure dependence of different isomers in the falloff region was compared to theoretical models, and their reactivity could be explained. The second part deals with boron containing compounds in various electronic situations. The corresponding precursors were successfully synthesized or could be bought. They were subjected to fluorine atoms in chemical reactors or destroyed pyrolytically at high temperatures. Most investigated species exhibited vibronic effects that could be elucidated using high level computations.},
  subject      = {Biradikal},
  language  = {en}
}
@phdthesis{Rausch2021,
  author    = {Rausch, Rodger},
  title     = {Chemistry of Chromophore Bridged Biradicals - Synthesis and Properties},
  doi       = {10.25972/OPUS-22650},
  url       = {http://nbn-resolving.de/urn:nbn:de:bvb:20-opus-226501},
  school      = {Universit{\"a}t W{\"u}rzburg},
  year      = {2021},
  abstract  = {Within this PhD thesis, chromophore-bridged biradicals were synthesised and their properties characterised. Therefore, it was necessary to develop novel synthetic procedures and implement several experimental characterisation methods. In summary, within this thesis the scope of pigment chromophore phenoxyl radical decoration was further explored and expanded to IIn as well as DPP colourants. HOMA analysis highlighted the importance of aromaticity in order to understand the spin crossover from heteroaromatic quinoidal to aromatic open shell DPPs. Finally, PBI, IIn and DPP biradicals were advanced towards stable materials by introduction of nitronyl nitroxide radical centres.},
  subject      = {Biradikal},
  language  = {en}
}
@phdthesis{Lindner2019,
  author    = {Lindner, Joachim Oliver},
  title     = {Multistate Metadynamics with Electronic Collective Variables},
  doi       = {10.25972/OPUS-19163},
  url       = {http://nbn-resolving.de/urn:nbn:de:bvb:20-opus-191638},
  school      = {Universit{\"a}t W{\"u}rzburg},
  year      = {2019},
  abstract  = {The aim of this thesis was to develop new automatic enhanced sampling methods by extending the idea of Parrinello's metadynamics to multistate problems and by introducing new quantum-mechanical electronic collective variables. These methods open up a rich perspective for applications to the photophysical processes in complex molecular systems, which play a major role in many natural processes such as vision and photosynthesis, but also in the development of new materials for organic electronics, whose function depends on specific electronic properties such as biradicalicity.},
  subject      = {Theoretische Chemie},
  language  = {en}
}