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

Accompanied by solid-state structural phase transitions, the switchable molecular dynamics (MD) and orderdisorder transformation of (i-PrNHMe2) thorn cation embedded in a deformable {[Ni(NCS)6]4-}& INFIN; 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 (iPrNHMe2) thorn 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.

Automated summary

The switchable molecular dynamics and order-disorder transformation of (i-PrNHMe2) thorn cation embedded in a deformable {[Ni(NCS)6]4-}& INFIN; supramolecular framework are investigated through variable-temperature tests. The confined swinging or flipping of the (iPrNHMe2) thorn cation is found to be assisted by a synergistic change of its torsion angle. This research provides insight into the solid-state molecular dynamics of moderately-sized quasi-spherical molecules/ions with a flexible inner core.