期刊
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
卷 141, 期 13, 页码 5497-5503出版社
AMER CHEMICAL SOC
DOI: 10.1021/jacs.9b00823
关键词
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资金
- National Natural Science Foundation of China [21673071]
- One Hundred Talents Foundation of Hunan Province
We located the unknown chirality-helicity equivalence in molecules with a chiral center, and as a consequence, the degeneracy of the S and R stereoisomers of lactic acid was lifted. An agreement was found with the naming schemes of S and R stereoisomers from optical experiments. This was made possible by the construction of the stress tensor trajectories in a non-Cartesian space defined by the variation of the position of the torsional bond critical point upon a structural change, along the torsion angle, theta, involving a chiral carbon atom. This was undertaken by applying a torsion theta, -180.0 degrees <= theta <= +180.0 degrees corresponding to clockwise and counterclockwise directions. We explain why scalar measures can at best only partially lift the degeneracy of the S and R stereoisomers, as opposed to vector-based measures that can fully lift the degeneracy. We explained the consequences for stereochemistry in terms of the ability to determine the chirality of industrially relevant reaction products.
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