Porous isoreticular non-metal organic frameworks

[ad_1]

  • Furukawa, H., Cordova, K. E., O’Keeffe, M. & Yaghi, O. M. The chemistry and applications of metal–organic frameworks. Science 341, 1230444 (2013).

    Article 
    PubMed 

    Google Scholar
     

  • Yaghi, O. M. et al. Reticular synthesis and the design of new materials. Nature 423, 705–714 (2003).

    Article 
    ADS 
    CAS 
    PubMed 

    Google Scholar
     

  • Russell, V. A., Etter, M. C. & Ward, M. D. Layered materials by molecular design: structural enforcement by hydrogen bonding in guanidinium alkane- and arenesulfonates. J. Am. Chem. Soc. 116, 1941–1952 (1994).

    Article 
    CAS 

    Google Scholar
     

  • Holman, K. T., Pivovar, A. M., Swift, J. A. & Ward, M. D. Metric engineering of soft molecular host frameworks. Acc. Chem. Res. 34, 107–118 (2001).

    Article 
    CAS 
    PubMed 

    Google Scholar
     

  • Yu, S., Xing, G.-L., Chen, L.-H., Ben, T. & Su, B.-L. Crystalline porous organic salts: from micropore to hierarchical pores. Adv. Mater. 32, 2003270 (2020).

    Article 
    CAS 

    Google Scholar
     

  • Reilly, A. M. et al. Report on the sixth blind test of organic crystal structure prediction methods. Acta Crystallogr. B Struct. Sci. Cryst. Eng. Mater. 72, 439–459 (2016).

    Article 
    ADS 
    CAS 
    PubMed 
    PubMed Central 

    Google Scholar
     

  • Pulido, A. et al. Functional materials discovery using energy–structure–function maps. Nature 543, 657–664 (2017).

    Article 
    ADS 
    CAS 
    PubMed 
    PubMed Central 

    Google Scholar
     

  • Shields, C. E. et al. Experimental confirmation of a predicted porous hydrogen-bonded organic framework. Angew. Chem. Int. Ed. Engl. 62, e202303167 (2023).

    Article 
    CAS 
    PubMed 
    PubMed Central 

    Google Scholar
     

  • Sava, D. F. et al. Capture of volatile iodine, a gaseous fission product, by zeolitic imidazolate framework-8. J. Am. Chem. Soc. 133, 12398–12401 (2011).

    Article 
    CAS 
    PubMed 

    Google Scholar
     

  • Sava, D. F. et al. Competitive I2 sorption by Cu-BTC from humid gas streams. Chem. Mater. 25, 2591–2596 (2013).

    Article 
    CAS 

    Google Scholar
     

  • Zhang, X. et al. Confinement of iodine molecules into triple-helical chains within robust metal–organic frameworks. J. Am. Chem. Soc. 139, 16289–16296 (2017).

    Article 
    CAS 
    PubMed 
    PubMed Central 

    Google Scholar
     

  • Chen, P. et al. Iodine capture using Zr-based metal–organic frameworks (Zr–MOFs): adsorption performance and mechanism. ACS Appl. Mater. Interfaces 12, 20429–20439 (2020).

    Article 
    CAS 
    PubMed 

    Google Scholar
     

  • Ding, S.-Y. & Wang, W. Covalent organic frameworks (COFs): from design to applications. Chem. Soc. Rev. 42, 548–568 (2013).

    Article 
    CAS 
    PubMed 

    Google Scholar
     

  • Diercks, C. S. & Yaghi, O. M. The atom, the molecule, and the covalent organic framework. Science 355, eaal1585 (2017).

    Article 
    PubMed 

    Google Scholar
     

  • Chen, L. et al. Hydrogen-bonded organic frameworks: design, applications, and prospects. Mater. Adv. 3, 3680–3708 (2022).

    Article 
    CAS 

    Google Scholar
     

  • Simard, M., Su, D. & Wuest, J. D. Use of hydrogen bonds to control molecular aggregation. Self-assembly of three-dimensional networks with large chambers. J. Am. Chem. Soc. 113, 4696–4698 (1991).

    Article 
    CAS 

    Google Scholar
     

  • Mastalerz, M. Porous shape-persistent organic cage compounds of different size, geometry, and function. Acc. Chem. Res. 51, 2411–2422 (2018).

    Article 
    CAS 
    PubMed 

    Google Scholar
     

  • Yaghi, O. M., Li, G. & Li, H. Selective binding and removal of guests in a microporous metal–organic framework. Nature 378, 703–706 (1995).

    Article 
    ADS 
    CAS 

    Google Scholar
     

  • Kondo, M., Yoshitomi, T., Matsuzaka, H., Kitagawa, S. & Seki, K. Three-dimensional framework with chaneling cavities for small molecules: {[M2(4, 4′-bpy)3(NO3)4]·xH2O}n (M = Co, Ni, Zn). Angew. Chem. Int. Ed. Engl. 36, 1725–1727 (1997).

    Article 
    CAS 

    Google Scholar
     

  • Xing, G., Yan, T., Das, S., Ben, T. & Qiu, S. Synthesis of crystalline porous organic salts with high proton conductivity. Angew. Chem. Int. Ed. Engl. 57, 5345–5349 (2018).

    Article 
    CAS 
    PubMed 

    Google Scholar
     

  • Liang, W. et al. Enzyme encapsulation in a porous hydrogen-bonded organic framework. J. Am. Chem. Soc. 141, 14298–14305 (2019).

    Article 
    CAS 
    PubMed 

    Google Scholar
     

  • O’Shaughnessy, M. et al. Controlling the crystallisation and hydration state of crystalline porous organic salts. Chem. Eur. J. 29, e202302420 (2023).

    Article 
    PubMed 

    Google Scholar
     

  • Xu, Y. et al. Experimentally validated ab initio crystal structure prediction of novel metal–organic framework materials. J. Am. Chem. Soc. 145, 3515–3525 (2023).

    Article 
    CAS 
    PubMed 
    PubMed Central 

    Google Scholar
     

  • Darby, J. P. et al. Ab initio prediction of metal–organic framework structures. Chem. Mater. 32, 5835–5844 (2020).

    Article 
    CAS 

    Google Scholar
     

  • Leusen, F. J. J. Crystal structure prediction of diastereomeric salts: a step toward rationalization of racemate resolution. Cryst. Growth Des. 3, 189–192 (2003).

    Article 
    CAS 

    Google Scholar
     

  • Shunnar, A. F. et al. Efficient screening for ternary molecular ionic cocrystals using a complementary mechanosynthesis and computational structure prediction approach. Chem. Eur. J. 26, 4752–4765 (2020).

    Article 
    CAS 
    PubMed 

    Google Scholar
     

  • Hutskalov, I., Linden, A. & Čorić, I. Directional ionic bonds. J. Am. Chem. Soc. 145, 8291–8298 (2023).

    CAS 
    PubMed 
    PubMed Central 

    Google Scholar
     

  • Boer, S. A., Morshedi, M., Tarzia, A., Doonan, C. J. & White, N. G. Molecular tectonics: a node-and-linker building block approach to a family of hydrogen-bonded frameworks. Chem. A Eur. J. 25, 10006–10012 (2019).

    Article 
    CAS 

    Google Scholar
     

  • Brekalo, I. et al. Microporosity of a guanidinium organodisulfonate hydrogen-bonded framework. Angew. Chem. Int. Ed. Engl. 59, 1997–2002 (2020).

    Article 
    CAS 
    PubMed 

    Google Scholar
     

  • Morshedi, M. & White, N. G. Mixed halide/oxoanion-templated frameworks. CrystEngComm 19, 2367–2371 (2017).

    Article 
    CAS 

    Google Scholar
     

  • Morshedi, M., Thomas, M., Tarzia, A., Doonan, C. J. & White, N. G. Supramolecular anion recognition in water: synthesis of hydrogen-bonded supramolecular frameworks. Chem. Sci. 8, 3019–3025 (2017).

    Article 
    CAS 
    PubMed 
    PubMed Central 

    Google Scholar
     

  • Tzioumis, N. A., Cullen, D. A., Jolliffe, K. A. & White, N. G. Selective removal of sulfate from water by precipitation with a rigid bis-amidinium compound. Angew. Chemie Int. Ed. Engl. 62, e202218360 (2023).

    Article 
    CAS 

    Google Scholar
     

  • Feng, L. et al. Halogen hydrogen-bonded organic framework (XHOF) constructed by singlet open-shell diradical for efficient photoreduction of U(VI). Nat. Commun. 13, 1389 (2022).

    Article 
    ADS 
    CAS 
    PubMed 
    PubMed Central 

    Google Scholar
     

  • Xie, Y., Ding, X., Wang, J. & Ye, G. Hydrogen-bonding assembly meets anion coordination chemistry: framework shaping and polarity tuning for xenon/krypton separation.Angew. Chem. Int. Ed. Engl. 62, e202313951 (2023).

    Article 
    CAS 
    PubMed 

    Google Scholar
     

  • Chen, Z. et al. Applying the power of reticular chemistry to finding the missing alb–MOF platform based on the (6,12)-coordinated edge-transitive net. J. Am. Chem. Soc. 139, 3265–3274 (2017).

    Article 
    CAS 
    PubMed 

    Google Scholar
     

  • Nguyen, H. L. Reticular design and crystal structure determination of covalent organic frameworks. Chem. Sci. 12, 8632–8647 (2021).

    Article 
    CAS 
    PubMed 
    PubMed Central 

    Google Scholar
     

  • Cui, P. et al. Mining predicted crystal structure landscapes with high throughput crystallisation: old molecules, new insights. Chem. Sci. 10, 9988–9997 (2019).

    Article 
    CAS 
    PubMed 
    PubMed Central 

    Google Scholar
     

  • Yang, S. & Day, G. M. Global analysis of the energy landscapes of molecular crystal structures by applying the threshold algorithm. Commun. Chem. 5, 86 (2022).

    Article 
    PubMed 
    PubMed Central 

    Google Scholar
     

  • Zhu, L., Zhang, D., Xue, M., Li, H. & Qiu, S. Direct observations of the MOF (UiO-66) structure by transmission electron microscopy. CrystEngComm 15, 9356–9359 (2013).

    Article 
    CAS 

    Google Scholar
     

  • Wang, X. et al. A cubic 3D covalent organic framework with nbo topology. J. Am. Chem. Soc. 143, 15011–15016 (2021).

    Article 
    CAS 
    PubMed 

    Google Scholar
     

  • Xing, G. et al. A double helix of opposite charges to form channels with unique CO2 selectivity and dynamics. Chem. Sci. 10, 730–736 (2019).

    Article 
    CAS 
    PubMed 

    Google Scholar
     

  • Yamamoto, A., Hirukawa, T., Hisaki, I., Miyata, M. & Tohnai, N. Multifunctionalized porosity in zeolitic diamondoid porous organic salt: selective adsorption and guest-responsive fluorescent properties. Tetrahedron Lett. 54, 1268–1273 (2013).

    Article 
    CAS 

    Google Scholar
     

  • Zhang, X. et al. Adsorption of iodine in metal–organic framework materials. Chem. Soc. Rev. 51, 3243–3262 (2022).

    Article 
    CAS 
    PubMed 
    PubMed Central 

    Google Scholar
     

  • Haase, F. & Lotsch, B. V. Solving the COF trilemma: towards crystalline, stable and functional covalent organic frameworks. Chem. Soc. Rev. 49, 8469–8500 (2020).

    Article 
    CAS 
    PubMed 

    Google Scholar
     

  • Xiao, Y. et al. Constructing a 3D covalent organic framework from 2D hcb nets through inclined interpenetration. J. Am. Chem. Soc. 145, 13537–13541 (2023).

    Article 
    CAS 
    PubMed 

    Google Scholar
     

  • Evans, A. M. et al. Seeded growth of single-crystal two-dimensional covalent organic frameworks. Science 361, 52–57 (2018).

    Article 
    ADS 
    CAS 
    PubMed 

    Google Scholar
     

  • Ma, T. et al. Single-crystal x-ray diffraction structures of covalent organic frameworks. Science 361, 48–52 (2018).

    Article 
    ADS 
    CAS 
    PubMed 

    Google Scholar
     

  • Beaudoin, D., Maris, T. & Wuest, J. D. Constructing monocrystalline covalent organic networks by polymerization. Nat. Chem. 5, 830–834 (2013).

    Article 
    CAS 
    PubMed 

    Google Scholar
     

  • Francia, N. F., Price, L. S., Nyman, J., Price, S. L. & Salvalaglio, M. Systematic finite-temperature reduction of crystal energy landscapes. Cryst. Growth Des. 20, 6847–6862 (2020).

    Article 
    CAS 

    Google Scholar
     

  • Butler, P. W. V. & Day, G. M. Reducing overprediction of molecular crystal structures via threshold clustering. Proc. Natl Acad. Sci. USA 120, e2300516120 (2023).

    Article 
    CAS 
    PubMed 
    PubMed Central 

    Google Scholar
     

  • Schrödinger MacroModel v.2017-4 (Schrödinger LLC, 2017).

  • Jorgensen, W. L. & Tirado-Rives, J. The OPLS [optimized potentials for liquid simulations] potential functions for proteins, energy minimizations for crystals of cyclic peptides and crambin. J. Am. Chem. Soc. 110, 1657–1666 (1988).

    Article 
    CAS 
    PubMed 

    Google Scholar
     

  • Frisch, M. J. et al. Gaussian v.09 (Gaussian, Inc., 2009).

  • Grimme, S., Ehrlich, S. & Goerigk, L. Effect of the damping function in dispersion corrected density functional theory. J. Comput. Chem. 32, 1456–1465 (2011).

    Article 
    CAS 
    PubMed 

    Google Scholar
     

  • Case, D. H., Campbell, J. E., Bygrave, P. J. & Day, G. M. Convergence properties of crystal structure prediction by quasi-random sampling. J. Chem. Theory Comput. 12, 910–924 (2016).

    Article 
    CAS 
    PubMed 

    Google Scholar
     

  • Price, S. L. et al. Modelling organic crystal structures using distributed multipole and polarizability-based model intermolecular potentials. Phys. Chem. Chem. Phys. 12, 8478–8490 (2010).

    Article 
    CAS 
    PubMed 

    Google Scholar
     

  • Pyzer-Knapp, E. O., Thompson, H. P. G. & Day, G. M. An optimized intermolecular force field for hydrogen-bonded organic molecular crystals using atomic multipole electrostatics. Acta Crystallogr. B Struct. Sci. Cryst. Eng. Mater. 72, 477–487 (2016).

    Article 
    ADS 
    CAS 
    PubMed 
    PubMed Central 

    Google Scholar
     

  • Stone, A. J. & Alderton, M. Distributed multipole analysis. Mol. Phys. 56, 1047–1064 (1985).

    Article 
    ADS 
    CAS 

    Google Scholar
     

  • Hejczyk, K. E. Application of Crystal Structure Prediction to Salts and Cocrystals. PhD thesis, Univ. Cambridge (2010).

  • Cruz, F. J. A. L., Lopes, J. N. C., Calado, J. C. G. & Minus da Piedade, M. E. A molecular dynamics study of the thermodynamic properties of calcium apatites. 1. Hexagonal phases. J. Phys. Chem. B 109, 24473–24479 (2005).

    Article 
    CAS 
    PubMed 

    Google Scholar
     

  • Hourahine, B. et al. DFTB+, a software package for efficient approximate density functional theory based atomistic simulations. J. Chem. Phys. 152, 124101 (2020).

    Article 
    ADS 
    CAS 
    PubMed 

    Google Scholar
     

  • Luzzolino, L., McCabe, P., Price, S. L. & Brandenburg, J. G. Crystal structure prediction of flexible pharmaceutical-like molecules: density functional tight-binding as an intermediate optimisation method and for free energy estimation. Faraday Discuss. 211, 275–296 (2018).

    Article 
    ADS 

    Google Scholar
     

  • Kresse, G. & Hafner, J. Ab initio molecular dynamics for liquid metals. Phys. Rev. B Condens. Matter 47, 558–561 (1993).

    Article 
    ADS 
    CAS 
    PubMed 

    Google Scholar
     

  • Kresse, G. & Hafner, J. Ab initio molecular-dynamics simulation of the liquid-metal–amorphous-semiconductor transition in germanium. Phys. Rev. B Condens. Matter 49, 14251–14269 (1994).

    Article 
    ADS 
    CAS 
    PubMed 

    Google Scholar
     

  • Kresse, G. & Furthmüller, J. Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set. Comput. Mater. Sci. 6, 15–50 (1996).

    Article 
    CAS 

    Google Scholar
     

  • Kresse, G. & Furthmüller, J. Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set. Phys. Rev. B Condens. Matter 54, 11169–11186 (1996).

    Article 
    ADS 
    CAS 
    PubMed 

    Google Scholar
     

  • Kresse, G. & Joubert, D. From ultrasoft pseudopotentials to the projector augmented-wave method. Phys. Rev. B Condens. Matter Mater. Phys. 59, 1758–1775 (1999).

    Article 
    ADS 
    CAS 

    Google Scholar
     

  • An, S. et al. Porosity modulation in two-dimensional covalent organic frameworks leads to enhanced iodine adsorption performance. Ind. Eng. Chem. Res. 58, 10495–10502 (2019).

    Article 
    CAS 

    Google Scholar
     

  • Coelho, A. A. TOPAS and TOPAS-Academic: an optimization program integrating computer algebra and crystallographic objects written in C++. J. Appl. Crystallogr. 51, 210–218 (2018).

    Article 
    ADS 
    CAS 

    Google Scholar
     

  • Sheldrick, G. M. SHELXT-integrated space-group and crystal-structure determination. Acta Crystallogr. A Found. Adv. 71, 3–8 (2015).

    Article 
    ADS 
    PubMed 
    PubMed Central 

    Google Scholar
     

  • Sheldrick, G. M.Crystal structure refinement with SHELXL. Acta Crytsallogr. C Struct. Chem.71, 3–8 (2015).

    Article 
    ADS 

    Google Scholar
     

  • Dolomanov, O. V., Bourhis, L. J., Gildea, R. J., Howard, J. A. K. & Puschmann, H. OLEX2: a complete structure solution, refinement and analysis program. J. Appl. Crystallogr. 42, 339–341 (2009).

    Article 
    ADS 
    CAS 

    Google Scholar
     

  • [ad_2]

    Source link

    Comments

    Leave a Reply

    Your email address will not be published. Required fields are marked *

    More posts