Solid-state molecular dynamics of a torsion-variable ammonium embedded in a deformable supramolecular framework

Hui Xiao, Liwen Ding, Jingyan Liu, Zhihui Jia, Liming Cao, Ziyi Du* , Chunting He

Chin. J. Struct. Chem., 2023, 42: 100003.  DOI: 10.1016/j.cjsc.2022.100003

February 15, 2023

Solid-state molecular dynamics, Supramolecular framework, Phase transition, Dielectric


Accompanied by solid-state structural phase transitions, the switchable molecular dynamics (MD) and order-disorder transformation of (i-PrNHMe2)+ cation embedded in a deformable {[Ni(NCS)6]4−} supramolecular framework are in-depth investigated by variable-temperature tests of single-crystal X-ray diffraction, dielectric measurement, and MD simulation. Interestingly, it is found that the confined swinging or flipping of the (i-PrNHMe2)+ cation as a whole is assisted by a synergistic change of its torsion angle. This research provides a helpful insight into the solid-state MD of moderate-sized quasi-spherical molecules/ions that feature a flexible inner core.

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