期刊
CHEMICAL COMMUNICATIONS
卷 56, 期 90, 页码 14039-14042出版社
ROYAL SOC CHEMISTRY
DOI: 10.1039/d0cc05236a
关键词
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资金
- Innovate UK
- AstraZeneca [KTP11570]
A pharmaceutical exhibits differing dynamics in crystallographically distinct pyrrolidine rings despite being nearly related by symmetry, with one performing ring inversions while the other is constrained to torsional librations. Using C-13 solid-state magic-angle spinning (MAS) NMR and DFT calculations, we show that this contrast originates from C-HMIDLINE HORIZONTAL ELLIPSISH-C close contacts and less efficient C-HMIDLINE HORIZONTAL ELLIPSIS pi intermolecular interactions observed in the transition state of the constrained pyrrolidine ring, highlighting the influence of the crystallographic environment on the molecular motion.
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