The molecular conformation and dipole moment of thiane from the microwave spectrum |
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Authors: | RW Kitchin Thomas B Malloy Robert L Cook |
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Institution: | 1. Department of Physics, Mississippi State University, Mississippi State, Mississippi 39762 USA;2. Department of Chemistry, Mississippi State University, Mississippi State, Mississippi 39762 USA |
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Abstract: | The microwave spectrum of thiane, a heterocyclic analog of cyclohexane, has been studied in the region 26.5–40 GHz. The molecule is a highly asymmetric rotor (κ = 0.050154). From the analysis of both the a-type and c-type transitions, the rotational constants determined are (in MHz): A = 3992.719, B = 3005.812, and C = 1914.683. A study of the Stark effect has yielded the dipole moment components (in Debye units) μa = 1.684 ± 0.009, μc = 0.578 ± 0.002, which give a total dipole moment of μ = 1.781 ± 0.010. Comparison of the spectral data from tetrahydropyran, thiane, and 1,4-thioxane demonstrates the similarity in structure of these three compounds. It is found that a very reasonable set of structural parameters can be found which adequately fits the spectral data of all three molecules. |
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