Intermolecular interactions in crystals of small unsubstituted cyclic ethers and substituted epoxides

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Abstract

CE-B3LYP model energies are used to investigate intermolecular interactions in crystals of the relatively weakly bound cyclic ethers, as well as a number of substituted epoxides that have been the focus of high-quality experimental electron density studies. This approach readily provides a complete picture of all intermolecular interactions in these molecular crystals, and CE-B3LYP lattice energies for the unsubstituted cyclic ethers are in excellent agreement with available thermodynamic data. When compared with the outcomes of multipole modelling of X-ray diffraction data, these results suggest that experimental interaction energies are typically underestimated and, contrarily, experimental lattice energies are typically overestimated. These observations deserve careful investigation.

Original languageEnglish
JournalZeitschrift fur Kristallographie - Crystalline Materials
Volume233
Issue number9-10
DOIs
Publication statusE-pub ahead of print - 3 May 2018

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