High resolution microwave and infrared spectroscopy of four-membered heterocyclic compounds

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dc.contributor.authorChen, Ziqiu
dc.contributor.examiningcommitteeGough, Kathleen (Chemistry) Kroeker, Scott (Chemistry)Hu, Can-Ming (Physics) Xu, Yunjie (Chemistry,University of Alberta)en_US
dc.contributor.supervisorvan Wijngaarden, Jennifer (Chemistry)en_US
dc.date.accessioned2013-08-22T17:21:46Z
dc.date.available2013-08-22T17:21:46Z
dc.date.issued2009en_US
dc.date.issued2011en_US
dc.date.issued2012en_US
dc.date.issued2012en_US
dc.date.issued2010en_US
dc.date.issued2011en_US
dc.degree.disciplineChemistryen_US
dc.degree.levelDoctor of Philosophy (Ph.D.)en_US
dc.description.abstractHigh resolution molecular spectroscopic techniques are useful tools to accurately probe energy differences between quantum states of molecules. These energy levels are inherently dependent on the underlying potential functions, which ultimately govern the structures and dynamics of molecules. Thus, the detailed characterization of potential energy profiles through molecular spectroscopy provides important information about molecular properties. Given the increased structural and dynamic complexity of large molecules, small compounds serve as excellent prototypes to establish quantum mechanical models that accurately characterize quantum states and ultimately potential energy functions of various molecular classes. This thesis describes the use of rotational and rovibrational spectroscopy to probe one such class: four-membered heterocycles. Rotationally-resolved vibrational spectra of four-membered rings including β-propiolactone (c-C3H4O2), 3-oxetanone (c-C3H4O2), azetidine (c-C3H6N) and silacyclobutane (c-C3H8Si) were recorded below 1200 cm-1 using a Fourier transform infrared spectrometer (FTIR) with synchrotron light at the far infrared beamline of the Canadian Light Source (CLS). Additionally, Fourier transform microwave (FTMW) spectroscopy was used to study the pure rotational spectra of β-propiolactone and silacyclobutane for the first time. This allowed the accurate characterization of the ground vibrational state and molecular structure in support of the rovibrational analysis. The far infrared vibrational modes of these four molecules were analyzed individually initially and followed by a global fit of all observed transitions of each molecule. Unique spectroscopic signatures arising from Coriolis coupling(β-propiolactone, 3-oxetanone), tunneling motions (azetidine, silacyclobutane) and the large amplitude ring puckering vibration (3-oxetanone, azetidine, silacyclobutane) were revealed and treated. The resultant Hamiltonian models used for each molecule account for the observed spectra as the spectroscopic constants are consistent across the ground state and all vibrationally excited states studied. Collectively, these studies have provided a highly effective working protocol for the treatment of high resolution rovibrational data to model the dynamic behaviour of real molecules.en_US
dc.description.noteOctober 2013en_US
dc.identifier.citationZ. Chen and J. van Wijngaarden, Journal of Molecular Spectroscopy, 257 (2009) 164–169en_US
dc.identifier.citationZ. Chen and J. van Wijngaarden, Journal of Molecular Spectroscopy, 268 (2011) 107-111en_US
dc.identifier.citationZ. Chen and J. van Wijngaarden, Journal of Molecular Spectroscopy, 279 (2012) 31–36en_US
dc.identifier.citationZ. Chen and J. van Wijngaarden, Journal of Physical Chemistry A, 116 (2012) 9490-9496en_US
dc.identifier.citationT. Zaporozan, Z. Chen and J. van Wijngaarden, Journal of Molecular Spectroscopy, 264 (2010) 105-110en_US
dc.identifier.citationJ. van Wijngaarden, Z. Chen, C. W. van Dijk and J. L. Sorensen, Journal of Physical Chemistry A, 115 (2011) 8650-8655en_US
dc.identifier.urihttp://hdl.handle.net/1993/22078
dc.language.isoengen_US
dc.publisherElsevieren_US
dc.publisherElsevieren_US
dc.publisherElsevieren_US
dc.publisherAmerican Chemical Societyen_US
dc.publisherElsevieren_US
dc.publisherAmerican Chemical Societyen_US
dc.rightsopen accessen_US
dc.subjectSpectroscopyen_US
dc.subjectHigh resolutionen_US
dc.subjectSynchrotronen_US
dc.subjectPhysical chemistryen_US
dc.subjectHeterocyclic compoundsen_US
dc.titleHigh resolution microwave and infrared spectroscopy of four-membered heterocyclic compoundsen_US
dc.typedoctoral thesisen_US
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