$^{33} S$ NUCLEAR QUADRUPOLE COUPLING IN THIIRANE, METHYLTHIRANE, 2,2-DIMETHYLTHIIRANE, AND ANTI-2,3-DIMETHYLTHIIRANE: HYPERFINE STRUCTURE IN THE ROTATIONAL SPECTRA AND AB-INITIO CALCULATIONS

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We present an investigation of the nuclear quadrupole coupling in a series of substituted thiiranes along with thiirane itself: The rotational spectra and the quadrupole coupling hyperfine structures of 33S thiirane, 33S methylthiirane, 33S 2,2-dimethylthiirane, and 33S {anti}-2,3-dimethylthiirane in the range of 7 to 22 GHz are reported. Quantum chemical calculations un the MP4(QSD) level with basis sets of high local quality were performed, to determine the nuclear quadrupole coupling tensor of 33S. The analysis of the nuclear quadrupole coupling in the rotational spectra provided experimental information on the tensors.

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Author Institution: Institut f""ur Physikalische Chemie, Christian-Albrechts –Universit""{a}; Institut f""ur Physikalische Chemie, Universit""{a}t Basel; Departamento de Quimica, Facultad de Ciencias, Universidad de Valladolid; Institut f""ur Physikalische Chemie, Rheinisch-Westf""alische Technische Hochschule; Department of Chemistry, Faculty of Science and Technology, Sophia University

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