A Crystalline Supramolecular Rotor Functioned by Dual Ultrasmall Polar Rotators  

作　　者：Wang Li De-Xuan Liu Wei-Yu Hu Qing-Yan Liu Zi-Yi Du Chun-Ting He Wei-Xiong Zhang Xiao-Ming Chen 

机构地区：[1]College of Chemistry and Chemical Engineering,MOE Key Laboratory of Fluorine and Silicon for Energy Materials and Chemistry,Jiangxi Normal University,Nanchang,Jiangxi,330022 China [2]School of Chemistry,MOE Key Laboratory of Bioinorganic and Synthetic Chemistry,Sun Yat-Sen University,Guangzhou,Guangdong,510275 China

出　　处：《Chinese Journal of Chemistry》2022年第16期1917-1923,共7页中国化学（英文版）

基　　金：supported by the National Natural Science Foundation of China(Nos.21971091,22071273,and 21821003);the Natural Science Foundation of Jiangxi Province(Nos.20192ACB20013,jxsq2018106041).

摘　　要：As an extended model of conventional molecular rotors,a conceived construction of novel crystalline molecular rotor that simultaneously contains two discrete polar rotators is presented here.The supramolecular self-assembly of 18-crown-6 host and two rotator-containing ion-pair guests affords a three-in-one cocrystal,(2-NH_(3)-iBuOH)(18-crown-6)[ZnBr_(3)(H_(2)O)],in which the hydroxyl group and aqua ligand both function as ultrasmall polar rotators.On the basis of the variable-temperature single-crystal X-ray diffraction,variable-temperature/frequency dielectric response,density functional theory calculations,and molecular dynamics simulations,it is found that such dual polar rotators experience a gradually enhanced rotation with increasing temperature,and more importantly,could be controlled by a reversible polar-to-polar structural phase transition,i.e.,from a“single-(polar rotator)”state at low-temperature phase to a“mixed-dual-(polar rotator)”state in the vicinity of transition,and to an unusual“synchronized-dual-(polar rotator)”state at high-temperature phase.

关 键 词：Molecular rotor Host-guest system Dielectric relaxation Molecular dynamics Phase transition 

分 类 号：O74[理学—晶体学]