A combined crystallography and DFT study on ring-shaped Cucurbit[n]urils: structures, surface character, and host–guest recognition
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DOI: 10.1039/d2ra00797e
Abstract: A combined crystallography and DFT study of cucurbit[n]urils (n = 5–8, 10) was carried out, and PBE0 was certified to be the most rational density functional method for optimization task. Steric hindrance and electronic effect… read more here.
Keywords: host guest; combined crystallography; crystallography dft; study ... See more keywords