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 language | English |
---|---|
Pages (from-to) | 641-648 |
Number of pages | 8 |
Journal | Zeitschrift fur Kristallographie - Crystalline Materials |
Volume | 233 |
Issue number | 9-10 |
Early online date | 3 May 2018 |
DOIs | |
Publication status | Published - 25 Sept 2018 |