A zeolitic imidazolate framework with conformational variety: conformational polymorphs versus frameworks with static conformational disorder

  title={A zeolitic imidazolate framework with conformational variety: conformational polymorphs versus frameworks with static conformational disorder},
  author={Sergej Springer and Igor A Baburin and Thea Heinemeyer and Jan Gerrit Schiffmann and Leo van W{\"u}llen and Stefano Leoni and Michael Wiebcke},
We show via structural considerations and DFT calculations that for a zeolitic imidazolate framework (ZIF) with sodalite (SOD) topology, [Zn(dcim)2]-SOD (dcim = 4,5-dichloroimidazolate), structural models of an infinite number of hypothetical conformational polymorphs with distinct linker orientations can be generated, which can be interconverted most likely only via reconstructive structural transitions. The relative total energies suggest that some of those polymorphs might be synthetically… Expand
Porosity Properties of the Conformers of Sodalite-like Zeolitic Imidazolate Frameworks.
A new sodalite-like ZIF is reported that is polymorphous with as the existing ZIF-65(Zn) but has a different linker conformation in the six-membered rings of Sodalite cages, suggesting that other types of ZIF conformers can be discovered. Expand
The ZIF system zinc(II) 4,5-dichoroimidazolate: theoretical and experimental investigations of the polymorphism and crystallization mechanisms
Abstract In this report, we summarize our theoretical and experimental investigations on the zeolitic imidazolate framework (ZIF) system [Zn(dcim)2] (dcim=4,5-dichloroimidazolate) that have beenExpand
Impacts of the Imidazolate Linker Substitution (CH3, Cl or Br) on the Structural and Adsorptive Properties of ZIF-8
Zeolitic Imidazolate Frameworks (ZIFs) represent a thriving subclass of metal–organic frameworks (MOFs) owing to the large variety of their topologies, of which some of them are common with zeolites,Expand
Experimental and Theoretical Evaluation of the Stability of True MOF Polymorphs Explains Their Mechanochemical Interconversions.
The results show that mechanochemical syntheses and transformations of ZIFs are consistent with Ostwald's rule of stages and proceed toward thermodynamically increasingly stable, more dense phases. Expand
Heat capacity and thermodynamic functions of crystalline forms of the metal-organic framework zinc 2-methylimidazolate, Zn(MeIm)2
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Insights into high pressure gas adsorption properties of ZIF-67: Experimental and theoretical studies
Abstract Cobalt 2-methylimidazolate framework (ZIF-67) of SOD topology has been synthesized by solvothermal method in a 2 L schott duran bottle using methanol or dimethylformamide (DMF) as solventsExpand
Development and application of novel NMR methodologies for the in situ characterization of crystallization processes of metastable crystalline materials
Abstract In this contribution we report on the development and application of modern NMR approaches for the in situ characterization of the crystallization of metastable materials. The work wasExpand
Detailed total scattering analysis of disorder in ZIF-8
This work investigates the X-ray scattering signatures of disorder in the zeolitic imidazolate framework ZIF-8. Two layer disorder models are examined in reciprocal space and compared withExpand
Ionic liquid-copolymerized monolith incorporated with zeolitic imidazolate framework-8 as stationary phases for enhancing reversed phase selectivity in capillary electrochromatography.
Incorporation ZIF-8 into ionic liquid polymer monolith was a promising way for the application of new materials in the fabrication of novel monolithic columns. Expand
Graphene-like metal–organic frameworks: morphology control, optimization of thin film electrical conductivity and fast sensing applications
The metal–organic framework Cu-2,3,6,7,10,11-hexahydroxytriphenylene (Cu3hhtp2-MOF), a copper-based graphene-like framework, is one of the few MOFs featuring inherent electrical conductivity. Here,Expand


Conformational Isomerism in the Isoreticular Metal Organic Framework Family: A Force Field Investigation
For the family of isoreticular metal organic frameworks (IRMOFs), a supramolecular conformational isomer, where the carboxylic planes in one linker are orthogonal to each other, is in principleExpand
Phase Transitions in Zeolitic Imidazolate Framework 7: The Importance of Framework Flexibility and Guest-Induced Instability
It is of great significance to understand potential structural phase transitions since they strongly affect ZIF’s’ structurally-related sorption and mechanical properties, which are essential to ZIFs-based technology innovations and industrial applications. Expand
Nanocrystals and nanomaterials of isoreticular zeolitic imidazolate frameworks
Abstract By expanding the coordination/deprotonation modulator approach in a rational manner using different zinc salts and modulators we have developed facile high-yield room temperature synthesesExpand
Thermal and mechanical stability of zeolitic imidazolate frameworks polymorphs
Theoretical studies on the experimental feasibility of hypothetical Zeolitic Imidazolate Frameworks (ZIFs) have focused so far on relative energy of various polymorphs by energy minimization at theExpand
Exceptional chemical and thermal stability of zeolitic imidazolate frameworks
Study of the gas adsorption and thermal and chemical stability of two prototypical members, ZIF-8 and -11, demonstrated their permanent porosity, high thermal stability, and remarkable chemical resistance to boiling alkaline water and organic solvents. Expand
Thermochemistry of zeolitic imidazolate frameworks of varying porosity.
The findings suggest that no immediate thermodynamic barrier precludes the further development of highly porous materials, and tie in with previously studied MOF-5, creating a broader trend that mirrors a similar pattern by porous inorganic oxides, zeolites, zeotypes, and mesoporous silicas. Expand
Impact of functionalized linkers on the energy landscape of ZIFs
Zeolitic imidazolate frameworks (ZIFs) are well-known for their thermal and chemical stability, as well as for their structural diversity reminiscent of those found in the realm of zeolites.Expand
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The general preparation of crystalline ZIFs is described, discussing the methods that have been developed to create and analyze the variety of materials afforded and how complexity might be introduced into new structures. Expand
Thermal structural transitions and carbon dioxide adsorption properties of zeolitic imidazolate framework-7 (ZIF-7).
The effect of thermal treatments on the ZIF-7 structure, known for its promising characteristics toward H2 separations, is explored, and minute differences in the pore structures are suggested in the CO2 adsorption behaviors. Expand
Zeolitic imidazolate framework-71 nanocrystals and a novel SOD-type polymorph: solution mediated phase transformations, phase selection via coordination modulation and a density functional theory derived energy landscape.
DFT-assisted Rietveld analysis of powder XRD data revealed that novel polymorph possesses an unusual SOD framework conformation, and was further characterised with regard to microporosity and thermal as well as chemical stability. Expand