Calculation of the Molecular Ordering Parameters of (±)-3-Butyn-2-ol Dissolved in an Organic Solution of Poly(γ-benzyl- l -glutamate)

The proton and natural abundance carbon-13 NMR spectra of (±)-3-butyn-2-ol enriched in the S enantiomer (ee = 72%) and oriented in the chiral nematic liquid crystalline phase of [poly(γ-benzyl- l -glutamate)/deuterochloroform] have been obtained and analyzed. The residual 1 H− 1 H and 1 H− 13 C dipolar couplings were corrected for the effects of molecular harmonic vibrational motions and used to determine the r α structure and the five independent order parameters, S αβ, for each enantiomer. It is shown that the data is consistent with the two enantiomers having an identical r α structure, but the order matrices differ in both the magnitudes of their elements and the orientation of their principal axes.