3 years ago

The Elusive Structural Origin of Plastic Bending in Dimethyl Sulfone Crystals with Quasi-isotropic Crystal Packing

The Elusive Structural Origin of Plastic Bending in Dimethyl Sulfone Crystals with Quasi-isotropic Crystal Packing
Ming W. Shi, Sajesh P. Thomas, Mark A. Spackman, George A. Koutsantonis, Dylan Jayatilaka, Alison J. Edwards
Bending in molecular crystals is typically associated with the anisotropy of intermolecular interactions. The intriguing observation is reported of plastic bending in dimethyl sulfone, which exhibits nearly isotropic crystal packing and interaction topology, defying the known structural models of bending crystals. The origin of the bending phenomenon has been explored in terms of intermolecular interaction energies, experimental X-ray charge density analysis, and variable temperature neutron diffraction studies. H⋅⋅⋅H dihydrogen interactions and differences in electrostatic complementarity between molecular layers are found to facilitate the bending behavior. Dimethyl sulfone crystals defy common structural models for bending in molecular crystals. Their structural origin has been explored in terms of weak interactions present in the crystal using quantitative methods of charge density analysis, energy frameworks, and variable temperature neutron diffraction experiments.

Publisher URL: http://onlinelibrary.wiley.com/resolve/doi

DOI: 10.1002/anie.201701972

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