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

Philippe Lesot (1, 2) , Denis Merlet (2) , Jacques Courtieu (2) , James Emsley (1) , Tapio Rantala (3) , Jukka Jokisaari (3)

1 University of Southampton
2 ICMMO - Institut de Chimie Moléculaire et des Matériaux d'Orsay
3 University of Oulu

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(ç-benzyl-L-glutamate)/deuterochloroform] have been obtained and analyzed. The residual 1H-1H and 1H-13C dipolar couplings were corrected for the effects of molecular harmonic vibrational motions and used to determine the rR structure and the five independent order parameters, SRâ, for each enantiomer. It is shown that the data is consistent with the two enantiomers having an identical rR structure, but the order matrices differ in both the magnitudes of their elements and the orientation of their principal axes.

Mots clés: 1H; PBLG; 13C; Saupe matrix; Euler angle; RDC; NMR; Enantiodisctimination

Domaines: Chimie; Chimie analytique

Philippe Lesot, Denis Merlet, Jacques Courtieu, James Emsley, Tapio Rantala, et al.. Calculation of the Molecular Ordering Parameters of (±)-3-Butyn-2-ol Dissolved in an Organic Solution of Poly(γ-benzyl- l -glutamate). Journal of Physical Chemistry A, 1997, 101 (31), pp.5719-5724. ⟨10.1021/jp9709262⟩. ⟨hal-02309087⟩