title: Architectures and DFT calculations of polyrotaxane MOFs with nanoscale macrocycles.
abstract: Polyrotaxane metal-organic frameworks (PMOFs) have attracted considerable attention due to their aesthetic topologies and potential biological applications. In this paper, we synthesized two kinds of hcb networks with nanoscale macrocycles. The hcb networks interlocked with each other in inclined and parallel interlocking modes respectively, giving rise to two new PMOFs, {[Ni(DPDBT)(bdc)]·(H2O)2}n (1) and {[Zn(DPDBT)(fuma)]}n (2). DFT calculations are used to elucidate why the inclined interlocking mode is preferential for 1 while the parallel interlocking mode is preferential for 2. The networks of 1 with a parallel interlocking mode, as well as 2 with an inclined interlocking mode, were simulated. The total energies of the parallel and inclined structures proved that the as-synthesized interlocking modes of 1and 2 are more stable. Moreover, photophysical properties and thermal analyses of related ligands and complexes are investigated and discussed in detail.
authors.affiliation: Jiangsu Key Laboratory of Atmospheric Environment Monitoring and Pollution Control, School of Environmental Science and Engineering, Nanjing University of Information Science & Technology, Nanjing 210044, P. R. China. matchlessjimmy@163.com and State Key Laboratory of Coordination Chemistry, Nanjing University, Nanjing 210093, P. R. China.
authors.forename: Ming-Dao
authors.initials: MD
authors.lastname: Zhang
authors.affiliation: Institute of Chemical Materials, Chinese Academy of Engineering Physics, Mianyang 621999, Sichuan, P. R. China. zhengbaohui305@126.com.
authors.forename: Bao-Hui
authors.initials: BH
authors.lastname: Zheng
authors.affiliation: Jiangsu Key Laboratory of Atmospheric Environment Monitoring and Pollution Control, School of Environmental Science and Engineering, Nanjing University of Information Science & Technology, Nanjing 210044, P. R. China. matchlessjimmy@163.com.
authors.forename: Liang
authors.initials: L
authors.lastname: Chen
authors.affiliation: Jiangsu Key Laboratory of Atmospheric Environment Monitoring and Pollution Control, School of Environmental Science and Engineering, Nanjing University of Information Science & Technology, Nanjing 210044, P. R. China. matchlessjimmy@163.com.
authors.forename: Min-Dong
authors.initials: MD
authors.lastname: Chen
authors.affiliation: Jiangsu Key Laboratory of Atmospheric Environment Monitoring and Pollution Control, School of Environmental Science and Engineering, Nanjing University of Information Science & Technology, Nanjing 210044, P. R. China. matchlessjimmy@163.com and State Key Laboratory of Coordination Chemistry, Nanjing University, Nanjing 210093, P. R. China.
authors.forename: Tao
authors.initials: T
authors.lastname: Tao
authors.affiliation: Jiangsu Key Laboratory of Atmospheric Environment Monitoring and Pollution Control, School of Environmental Science and Engineering, Nanjing University of Information Science & Technology, Nanjing 210044, P. R. China. matchlessjimmy@163.com.
authors.forename: Kai
authors.initials: K
authors.lastname: Chen
authors.affiliation: Jiangsu Key Laboratory of Atmospheric Environment Monitoring and Pollution Control, School of Environmental Science and Engineering, Nanjing University of Information Science & Technology, Nanjing 210044, P. R. China. matchlessjimmy@163.com.
authors.forename: Hui
authors.initials: H
authors.lastname: Cao
mesh_terms: D003505:Cyclodextrins / Q000737:chemistry*; D008958:Models, Molecular; D008968:Molecular Conformation; D009942:Organometallic Compounds / Q000737:chemistry*; D020442:Poloxamer / Q000737:chemistry*; D011789:Quantum Theory; D043862:Rotaxanes / Q000737:chemistry*; D013696:Temperature; D015032:Zinc / Q000737:chemistry
chemical_list: D003505:Cyclodextrins; D009942:Organometallic Compounds; D043862:Rotaxanes; C475673:polyrotaxane; D020442:Poloxamer; D015032:Zinc