Infrared,Raman, and microwave spectra of ethaneselenol and the determination of the barriers to internal rotation |
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Authors: | JR Durig WE Bucy |
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Institution: | Department of Chemistry, University of South Carolina, Columbia, South Carolina 29208 USA |
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Abstract: | The infrared, Raman, and microwave spectra of gaseous ethaneselenol have been investigated. The rotational constants for both the more stable gauche and for the trans conformers are reported for the Et78SeH, Et78SeD, Et80SeH, and Et80SeD isotopic species. A proposed structure has been derived from a least-squares analysis of the moments of inertia. Dipole moment components have been obtained from each conformer using second-order Stark effects. For the gauche conformer, they are μa = 1.42 ± 0.01, μc = 0.37 ± 0.03, and μtotal = 1.47 ± 0.01 D. For the trans isomer they are μa = 1.217 ± 0.002, μb = 0.850 ± 0.001, and μtotal = 1.485 ± 0.002 D. The methyl barrier to internal rotation was calculated using observed frequencies obtained from the infrared and Raman spectra; a value of 3.59 ± 0.01 kcal/mole was obtained. Asymmetric potential functions have been calculated for both the EtSeH and EtSeD isotopic species. For the light species the potential constants for internal rotation around the CSe bond are V2 = ?96.4 ± 1, V3 = 432 ± 4, and V6 = ?20 ± 2 cm?1. The difference between ground-state energy levels of the two conformers was found to be 66 cm?1. A vibrational assignment based on infrared and Raman spectra of the gaseous phase is presented. |
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