Abstract
Intermolecular interactions in crystals of polycyclic aromatic molecules, n-hexane, and hexamine were analyzed by dispersion-corrected DFT calculations. The origin of the attraction and the relationship between short atom–atom contact and magnitude of attraction were discussed. The calculations show that the dispersion interactions are the primary source of the attraction between adjacent molecules in the crystals. The strong attraction by the dispersion interactions often exists between adjacent molecules in the crystals, even if the adjacent molecules do not have short atom–atom contact. Although intermolecular interactions in crystals have been discussed based on the presence or absence of atom–atom contact at short distances, our analysis shows that it is often dangerous to discuss the intermolecular interactions in crystals solely based on crystal structures.
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Tsuzuki, S. (2020). Relationship Between Atomic Contact and Intermolecular Interactions: Significant Importance of Dispersion Interactions Between Molecules Without Short Atom–Atom Contact in Crystals. In: Sakamoto, M., Uekusa, H. (eds) Advances in Organic Crystal Chemistry. Springer, Singapore. https://doi.org/10.1007/978-981-15-5085-0_8
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DOI: https://doi.org/10.1007/978-981-15-5085-0_8
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