Exploring the interplay between ligand and topology in zeolitic imidazolate frameworks with computational chemistry

Molecular Simulation

Volumn 40, Issue 1-3, 2014, Pages 25-32

  Mellot Draznieks, Caroline ^a   Kerkeni, Boutheïna ^b  

^a Paris Sciences et Lettres   (France)

^b FACULTÉ DES SCIENCES DE TUNIS   (Tunisia)

Author keywords

dispersive interactions; energy landscape; linker linker interactions; structure prediction; zeolitic imidazolate frameworks

Indexed keywords

COMPLEX ENERGY LANDSCAPES; COMPUTATIONAL STUDIES; DISPERSIVE INTERACTIONS; ENERGY DENSITY; ENERGY LANDSCAPE; HYPOTHETICAL STRUCTURES; STRUCTURE PREDICTION; ZEOLITIC IMIDAZOLATE FRAMEWORKS;

TOPOLOGY;

COMPUTATIONAL CHEMISTRY;

EID: 84896770527     PISSN: 08927022     EISSN: 10290435     Source Type: Journal    
DOI: 10.1080/08927022.2013.845298     Document Type: Article

References (43)

1. Database of zeolite structures. Available from: http://www.iza-structure. org/databases.
2. Cheetham AK, Férey G, Loiseau T. Open-framework inorganic materials. Angew Chem Int Ed. 1999; 38: 3268-3292.
3. Park KS, Ni Z, Côté AP, Choi JY, Huang R, Uribe-Romo FJ, Chae HK, O'Keeffe M, Yaghi OM. Exceptional chemical and thermal stability of zeolitic imidazolate frameworks. Proc Natl Acad Sci. 2006; 103: 10186-10191.
4. 2 capture. Science. 2008; 319: 939-943.
5. Tian Y-Q, Zhao Y-M, Chen Z-X, Zhang G-N, Weng LH, Zhao D-Y. Design and generation of extended zeolitic metal-organic frameworks (ZMOFs): synthesis and crystal structures of zinc(II) imidazolate polymers with zeolitic topologies. Chem Eur J. 2007; 13: 4146-4154.
6. Phan A, Doonan CJ, Uribe-Romo FJ, Knobler CB, O'Keeffe M, Yaghi OM. Synthesis, structure, and carbon dioxide capture properties of zeolitic imidazolate frameworks. Acc Chem Res. 2010; 43: 58-67.
7. Wang B, Coté AP, Furukawa H, O'Keeffe M, Yaghi OM. Colossal cages in zeolitic imidazolate frameworks as selective carbon dioxide reservoirs. Nature. 2008; 453: 207-211.
8. Tran UPN, Le KKA, Phan NTS. Expanding applications of metal-organic frameworks: zeolite imidazolate framework ZIF-8 as an efficient heterogeneous catalyst for the knoevenagel reaction. ACS Catal. 2011; 1: 120-127.
9. Liu S, Xiang Z, Hu Z, Zheng X, Cao D. Zeolitic imidazolate framework-8 as a luminescent material for the sensing of metal ions and small molecules. J Mater Chem. 2011; 21: 6649-6653.
10. Hayashi H, Côté AP, Furukawa H, O'Keeffe M, Yaghi OM. Zeolite A imidazolate frameworks. Nat Mater. 2007; 6: 501-506.
11. Li W, Probert MR, Kosa M, Bennet TD, Thirumurugan A, Burwoord RP, Parinello M, Howard JAK, Cheetham AK. Negative linear compressibility of a metal-organic framework. J Am Chem Soc. 2012; 134: 11940-11943.
12. Mellot-Draznieks C. Role of computer simulations in structure prediction and structure determination: from molecular compounds to hybrid frameworks. J Mater Chem. 2007; 17: 4348-4358.
13. Woodley SM, Catlow R. Crystal structure prediction from first principles. Nat Mater. 2008; 7: 937-946.
14. Wilmer CE, Leaf M, Lee CY, Farha OK, Hauser BG, Hupp JT, Snurr RQ. Large-scale screening of hypothetical metal-organic frameworks. Nat Chem. 2012; 4: 83-89.
15. Düren T, Bae YS, Snurr RQ. Using molecular simulation to characterize metal-organic frameworks for adsorption applications. Chem Soc Rev. 2009; 38: 1237-1247.
16. Walker AM, Civalleri B, Slater B, Mellot-Draznieks C, Cora F, Zicovich-Wilson CM, Roman-Perez G, Soler JM, Gale JD. Flexibility in a metal-organic framework material controlled by weak dispersion forces: the bistability of MIL-53. Angew Chem Int Ed. 2010; 49: 7501-7503.
17. Férey G, Serre C. Large breathing effects in three-dimensional porous hybrid matter: facts, analyses, rules and consequences. Chem Soc Rev. 2009; 38: 1380-1399.
18. Liu Y, Her J-H, Dailly A, Ramirez-Cuesta AJ, Neumann DA, Brown CM. Reversible structural transition in MIL-53 with large temperature hysteresis. J Am Chem Soc. 2008; 130: 11813-11818.
19. Coudert FX, Boutin A, Jeffroy M, Mellot-Draznieks C, Fuchs AH. Thermodynamic methods and models to study flexible metal-organic frameworks. ChemPhysChem. 2011; 12: 247-258.
20. Coombes DS, Corà F, Mellot-Draznieks C, Bell RG. Sorption induced breathing in the flexible metal organic framework Cr-MIL-53: force field simulations and electronic structure analysis. J Phys Chem C. 2009; 113: 544-552.
21. 2 adsorption. Angew Chem Int Ed. 2008; 47: 8487-8491.
22. Grimme S. Density functional theory with London dispersion corrections. WIREs Comput Mol Sci. 2011; 1: 211-228.
23. Galvelis R. Modelling of functional hybrid organic-inorganic materials: from structure to properties [PhD thesis]. University College London; 2012.
24. Baburin IA, Leoni G Seifert S. Enumeration of not-yet-synthesized zeolitic zinc imidazolate MOF networks: a topological and DFT approach. J Phys Chem B. 2008; 112: 9437-9443.
25. Baburin IA, Leoni S. Modelling polymorphs of metal-organic frameworks: a systematic study of diamondoid zinc imidazolates. CrystEngComm. 2009; 12: 2809-2816.
26. Lewis DL, Ruiz-Salvador RA, Gomez A, Rodriguez-Albelo M, Coudert FX, Slater B, Cheetham AK, Mellot-Draznieks CM. Zeolitic imidazole frameworks: structural and energetics trends compared with their zeolitic analogues. CrystEngComm. 2009; 11: 2272-2276.
27. Henson NJ, Cheetham AK, Gale JD. Computational studies of aluminum phosphate polymorphs. Chem Mater. 1996; 8: 664-670.
28. Hugues JT, Bennett TD, Cheetham AK, Navrotsky A. Thermochemistry of zeolitic imidazolate frameworks of varying porosity. J Am Chem Soc. 2013; 135: 598-601.
29. Galvelis R, Slater B, Cheetham AK, Mellot-Draznieks CM. Comparison of the stability of zinc and lithium-boron zeolitic imidazole frameworks. CrystEngComm. 2011; 14: 374-378.
30. Zhang J, Wu T, Zhou C, Chen SM, Feng PY, Bu XH. Zeolitic boron imidazolate frameworks. Angew Chem Int Ed. 2009; 48: 2542-2545.
31. Wu T, Zhang J, Bu X, Feng P. Variable lithium coordination modes in two-and three-dimensional lithium boron imidazolate frameworks. Chem Mater. 2009; 21: 3830-3847.
32. Wu T, Zhang J, Zhou C, Wang L, Bu XH, Feng PY. Zeolite RHO-type net with the lightest elements. J Am Chem Soc. 2009; 131: 6111-6112.
33. Zhang J-P, Zhang Y-B, Lin J-B, Chen X-M. Metal azolate frameworks: from crystal engineering to functional materials. Chem Rev. 2012; 112: 1001-1033.
34. Huang X-C, Lin Y-Y, Zhang J-P, Chen X-M. Ligand-directed strategy for zeolite-type metal-organic frameworks: zinc(II) imidazolates with unusual zeolitic analogues. Angew Chem Int Ed. 2006; 45: 1557-1559.
35. 2 separation. J Phys Chem C. 2011; 115: 16425-16432.
36. Wang ZQ, Cohen SM. Postsynthetic modification of metal-organic frameworks. Chem Soc Rev. 2009; 38: 1315-1329.
37. Morris W, Doonan CJ, Furukawa H, Banerjee R, Yaghi OM. Crystal as molecules: post-synthesis covalent functionalization of zeolitic imidazolate frameworks. J Am Chem Soc. 2008; 130: 12626-12627.
38. 2 capture. Crys Growth Des. 2010; 10: 2839-2841.
39. 2 with functionalized benzenes. II. Effect of polar and acidic substituents. J Chem Phys. 2010; 132: 044705.
40. 2 with functionalized benzenes. I. Inductive effects on the aromatic ring. J Chem Phys. 2009; 130: 194703.
41. Baburin IA, Leoni S. The energy landscapes of zeolitic imidazolate frameworks (ZIFs): towards quantifying the presence of substituents on the imidazole ring. J Mater Chem. 2012; 22: 10152.
42. Similar conditions of calculations as in reference 26. To decrease computational cost, the molecular optimised double-ζ split valence with one polarisation function (DZVP) basis sets were used and core electrons were presented by Goedecker-Teter-Hutter pseudopotentials. Plane-wave basis set was found to be sufficient with 400 Ry density cut-off and Perdew-Burke-Ernzerhof (PBE) GGA functional was used. Since PBE functional underestimates long-range dispersion interaction, a correction proposed by S. Grimme et al. J Comp Chem. 2006;27:1787 was used in the calculations.
43. Galvelis R, Slater B, Chaudret R, Creton B, Nieto-Draghi C, Mellot-Draznieks C. Impact of functionalized linkers on the energy landscape of ZIFs. CrystEngComm. 2013, 10.1039/C3CE41103F.