A suggested revised conformation of methylthionitrite as seen by its spectra and preliminary ab initio calculations |
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Authors: | Børge Bak Niels Arnt Kristiansen Helge Johansen |
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Affiliation: | University of Copenhagen, Chemical Laboratory V, The H.C. Ørsted Institute, 5, Universitetsparken, DK-2100 Copenhagen Ø Denmark;Chem. Lab. 1, The Technical University of Denmark, Building 3ol. DK-2800 Lyngby Denmark |
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Abstract: | A proof has recently been given that gaseous methylthionitrite, CH3SNO, occurs exclusively (or mainly) in its anti conformation [1]. The present paper claims that existing spectral evidence and ab initio calculations now performed suggest that gaseous methylthionitrite is mainly the syn conformer, the extra stability being of the order 1–2 kcal mol?1. Methyl group rotation in the syn conformer is hindered by a three-fold barrier of height 689 cm?1 while the methyl group rotation in the anti conformer is hardly hindered. The syn/anti energy difference and the barriers hindering methyl group rotation closely parallel the corresponding measured quantities in methylnitrite, CH3ONO. |
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