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Crystalline Supramolecular Gyroscope with a Water Molecule as an Ultrasmall Polar Rotator Modulated by Charge-Assisted Hydrogen Bonds

Author:
Li, Wang, He, Chun-Ting, Zeng, Ying, Ji, Cheng-Min, Du, Zi-Yi, Zhang, Wei-Xiong, Chen, Xiao-Ming
Source:
Journal of the American Chemical Society 2017 v.139 no.24 pp. 8086-8089
ISSN:
1520-5126
Subject:
hydrogen bonding, macrocyclic compounds, molecular dynamics, molecular rotors, phase transition, simulation models
Abstract:
A new strategy for the construction of crystalline molecular rotors is presented. The combination of a conformation-modifiable macrocyclic host and two cooperative guests affords one supramolecular gyroscope-like compound, (t-BuNH₃)(18-crown-6)[ZnCl₃(H₂O)], in which the coordinated water molecule functions as an ultrasmall polar rotator, revealed by its significant dielectric relaxation and the molecular dynamics simulations. In addition, such a compound can reversibly undergo a polar-to-polar phase transition triggered by the changed conformation of the 18-crown-6 host, leading to a switchable on/off rotation of water molecule, well controlled by strength and direction of charge-assisted hydrogen bonds.
Agid:
6030934