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Conformational study of 1,4-thiazinan-3-one

โœ 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

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โœฆ 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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