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Stereodynamics of 1-(Methylsulfonyl)-3,5-bis(trifluoromethylsulfonyl)-1,3,5-triazinane:  Experimental and Theoretical Analysis

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journal contribution
posted on 29.09.2006, 00:00 authored by Bagrat A. Shainyan, Igor A. Ushakov, Andreas Koch, Erich Kleinpeter
Dynamic NMR of 1-(methylsulfonyl)-3,5-bis(trifluoromethylsulfonyl)-1,3,5-triazinane reveals the existence of three conformers and two dynamic processes:  ring inversion and rotation about the N−S bond, both processes having ΔG = 13.5 kcal/mol. An unprecedented large reverse Perlin effect (JCHax > JCHeq) was found experimentally and calculated theoretically.