Abstract
Conformational analysis of (2-hydroxypentyl)diphenylphosphine oxide 1 and its acetate 2 is described. The NMR, X-ray, IR, and molecular mechanics (MM) modeling studies indicated that phosphine oxide 1 favors different conformers in the solid state and in solution and that conformational preferences are strongly influenced by the nature of the hydrogen bonding. Vicinal proton-proton coupling constants and MM modeling solvation studies indicated that there are deviations from perfectly staggered conformers. Conformational analysis based on the twisted staggered conformers for phosphine oxide 1 made marked changes to the estimated conformational populations. For the acetate 2, NMR spectroscopy established that the position of the conformational equilibrium is strongly dependent on the polarity of the medium. © 1996 John Wiley & Sons, Inc.
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