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手性向列型液晶中的分子相互作用以及通过前手性分子的核磁共振光谱进行对映异位辨别I:刚性溶质

Molecular Interactions in Chiral Nematic Liquid Crystals and Enantiotopic Discrimination through the NMR Spectra of Prochiral Molecules I: Rigid Solutes.

作者信息

Kumar Anant, Vanakaras Alexandros G, Photinos Demetri J

机构信息

Department of Materials Science, University of Patras , Patras 26504, Greece.

出版信息

J Phys Chem B. 2016 Oct 20;120(41):10844-10853. doi: 10.1021/acs.jpcb.6b07404. Epub 2016 Oct 10.

Abstract

We have developed a molecular theory for enantiotopic discrimination in prochiral solutes dissolved in chiral nematic solvents by means of NMR spectroscopy. The leading rank tensor contributions to the proposed potential of mean torque include symmetric as well as antisymmetric terms with respect to spatial inversion; these lead to consistent determination of all prochiral solute symmetries for which enantiotopes are distinguishable by NMR and also to excellent quantitative agreement when tested against the available experimental data for the rigid solutes acenaphthene and norbornene as well as for the moderately flexible ethanol molecule.

摘要

我们通过核磁共振光谱法,为溶解在手性向列型溶剂中的前手性溶质的对映异位辨别建立了一种分子理论。对于所提出的平均扭矩势,主导阶张量贡献包括关于空间反演的对称项和反对称项;这些项能够一致地确定所有前手性溶质的对称性,对于这些对称性,对映异位体可通过核磁共振辨别,并且在针对刚性溶质苊和降冰片烯以及中等柔性的乙醇分子的现有实验数据进行测试时,也能达成出色的定量一致性。

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