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首页> 外文期刊>Chemistry: A European journal >Direct Assignment of Enantiofacial Discrimination on Single Heterocyclic Substrates by Self-induced CD
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Direct Assignment of Enantiofacial Discrimination on Single Heterocyclic Substrates by Self-induced CD

机译：通过自我诱导的CD在单杂环基质上直接分配对映体歧视

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摘要

The first direct assignment of highly dynamic enantiofacial discrimination acting on a single heterocyclic substrate has been achieved by a combination of experimental and theoretical CD spectroscopy.The interaction of chirally modified hosts based on triphe-nylene ketals with appropriate prochi-ral guests can lead to the preferential formation of one diastereomeric host-guest complex.This reversible stereo-selective binding transmits the chiral information from remote chiral groups in the host to the strongly absorbing triphenylene chromophore,which gives rise to self-induced CD.This effect was exploited for the determination of the enantiofacial recognition in various host-guest systems.Inversion of the steric demand either of the chiral sub-stituents at the host or of the prochiral guest leads to almost complete inversion of the resulting CD spectra.For the assignment of the absolute stereochemistry of the complexes,a combined molecular dynamics/quantum-chemical approach was successfully employed.Despite the size and the highly dynamic character of the supra-molecular systems,fundamental properties of the systems and details of the spectra were simulated accurately,providing access to fast and reliable assignment of the enantiofacial preference.The results are highly consistent with available X-ray data.
机译：通过将实验和理论CD光谱相结合，实现了对单个杂环底物的高动态对面相鉴别的第一个直接分配。基于三烯基缩酮的手性修饰主体与适当的前手性客体的相互作用可以导致优先形成一种非对映异构的主体-客体复合物。这种可逆的立体选择性结合将主体中遥远的手性基团的手性信息传递到强吸收的亚联苯生色团上，从而产生自诱导的CD。对映体在各种主体-客体系统中的识别。主体中手性取代基或前手性客体的空间需求的反转几乎导致了最终CD谱的反转。配合物，成功的结合了分子动力学/量子化学方法尽管超分子系统的大小和高度动态特性，但仍精确模拟了系统的基本特性和光谱细节，为快速，可靠地分配对映体偏好提供了便利。结果与可用的X射线数据。

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