Graduate Program

Chemistry

Degree Name

Master of Science (MS)

Semester of Degree Completion

2008

Thesis Director

Sean Peebles

Thesis Committee Member

Barbara Lawrence

Thesis Committee Member

Mark McGuire

Thesis Committee Member

Kraig Wheeler

Abstract

Background theory and instrumentation utilized in the Fourier-transform microwave spectroscopy technique is first introduced followed by the structural and dynamic determination of cyclopropylmethylgermane and two weakly bound van der Waals complexes (difluoromethane-OCS, and fluoromethane-OCS). The minimum energy configuration has been determined for cyclopropylmethylgermane molecule, which has been shown to be the gauche configuration. Internal rotation parameters have been obtained from the rotational spectra of cyclopropylmethylgermane. The rotational spectra have been acquired for difluoromethanecarbonyl sulfide and fluoromethane-carbonyl sulfide and experimental structures have been determined for these weakly bound complexes. Evidence for a very low barrier to internal rotation has been observed in the fluoromethane-carbonyl sulfide complex. A computational study of weakly bound complexes containing fluoromethanes bound to carbonyl sulfide or carbon dioxide, has been performed to determine a systematic improvability of theoretical models in the predic:tion of structural and dynamic parameters of four such complexes, namely; HCF3-OCS, H2CF2-OCS, H3CF-OCS, and HCF3-CO2. Variation of both level of theory (MP2 and CCD) and basis sets has been carried out to explore the structural parameters and energetics of the weakly bound complexes.

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