Conformational study of 1,4-thiazinan-3-one
โ Scribed by Jorma K. Koskimies; Aija Halonen
- Publisher
- John Wiley and Sons
- Year
- 1992
- Tongue
- English
- Weight
- 536 KB
- Volume
- 3
- Category
- Article
- ISSN
- 1042-7163
No coin nor oath required. For personal study only.
โฆ Synopsis
The protori NMR spectra of several 1,4-thiazinan-3ones were analyzed using LAOCOON. The geminul and vicinal coupling constants indicate that the ring conformation of this heterocycle is a half-chair similar to 6-valerolactam. Molecular mechanics calculations show that the energy ofthe boat is only slightly higher thaii that ofthe half-chair. The confomzational equilibria of methyl-substituted compounds were culculated by the coupling constant method. These energies are conipared to those obtained by molecular mec ha n ics.
MacroModel Energies (kJ) Calculated for
Compound
Chair Boat
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