Skip to main content

News about Scitation

In December 2016 Scitation will launch with a new design, enhanced navigation and a much improved user experience.

To ensure a smooth transition, from today, we are temporarily stopping new account registration and single article purchases. If you already have an account you can continue to use the site as normal.

For help or more information please visit our FAQs.

banner image
No data available.
Please log in to see this content.
You have no subscription access to this content.
No metrics data to plot.
The attempt to load metrics for this article has failed.
The attempt to plot a graph for these metrics has failed.
The full text of this article is not currently available.
1.K. S. Park, Z. Ni, A. P. Côté, J. Y. Choi, R. Huang, F. J. Uribe-Romo, H. K. Chae, M. O’Keeffe, and O. M. Yaghi, Proc. Natl. Acad. Sci. U. S. A. 103, 10186 (2006).
2.A. Phan, C. J. Doonan, F. J. Uribe-Romo, C. B. Knobler, M. O’Keeffe, and O. M. Yaghi, Acc. Chem. Res. 43, 58 (2010).
3.J.-P. Zhang, A.-X. Zhu, R.-B. Lin, X.-L. Qi, and X.-M. Chen, Adv. Mater. 23, 1268 (2011).
4.J.-P. Zhang, Y.-B. Zhang, J.-B. Lin, and X.-M. Chen, Chem. Rev. 112, 1001 (2012).
5.R. Banerjee, A. Phan, B. Wang, C. Knobler, H. Furukawa, M. O’Keeffe, and O. M. Yaghi, Science 319, 939 (2008).
6.G. Lu and J. T. Hupp, J. Am. Chem. Soc. 132, 7832 (2010).
7.N. Liédana, A. Galve, C. Rubio, C. Téllez, and J. Coronas, ACS Appl. Mater. Interfaces 4, 5016 (2012).
8.K. Li, D. H. Olson, J. Seidel, T. J. Emge, H. Gong, H. Zeng, and J. Li, J. Am. Chem. Soc. 131, 10368 (2009).
9.C. Gücüyener, J. van den Bergh, J. Gascon, and F. Kapteijn, J. Am. Chem. Soc. 132, 17704 (2010).
10.H. Bux, A. Feldhoff, J. Cravillon, M. Wiebcke, Y.-S. Li, and J. Caro, Chem. Mater. 23, 2262 (2011).
11.T.-H. Bae, J. S. Lee, W. Qiu, W. J. Koros, C. W. Jones, and S. Nair, Angew. Chem., Int. Ed. 49, 9863 (2010).
12.See for Database of Zeolite Structures, Structure Commission of the International Zeolite Association.
13.P. J. Beldon, L. Fábián, R. S. Stein, A. Thirumurugan, A. K. Cheetham, and T. Friščić, Angew. Chem., Int. Ed. 122, 9834 (2010).
14.O. Karagiaridi, M. B. Lalonde, W. Bury, A. A. Sarjeant, O. K. Farha, and J. T. Hupp, J. Am. Chem. Soc. 134, 18790 (2012).
15.H. Fei, J. F. Cahill, K. A. Prather, and S. M. Cohen, Inorg. Chem. 52, 4011 (2013).
16.J. T. Hughes, T. D. Bennett, A. K. Cheetham, and A. Navrotsky, J. Am. Chem. Soc. 135, 598 (2013).
17.D. W. Lewis, A. R. Ruiz-Salvador, A. Gómez, L. M. Rodriguez-Albelo, F.-X. Coudert, B. Slater, A. K. Cheetham, and C. Mellot-Draznieks, CrystEngComm 11, 2272 (2009).
18.I. A. Baburin, S. Leoni, and G. Seifert, J. Phys. Chem. B 112, 9437 (2008).
19.J. A. Gee and D. S. Sholl, J. Phys. Chem. C 117, 20636 (2013).
20.A. U. Ortiz, A. Boutin, A. H. Fuchs, and F.-X. Coudert, J. Phys. Chem. Lett. 4, 1861 (2013).
21.A. U. Ortiz, A. Boutin, and F.-X. Coudert, Chem. Commun. 50, 5867 (2014).
22.A. U. Ortiz, A. Boutin, K. J. Gagnon, A. Clearfield, and F.-X. Coudert, J. Am. Chem. Soc. 136, 11540 (2014).
23.J. C. Phillips, R. Braun, W. Wang, J. Gumbart, E. Tajkhorshid, E. Villa, C. Chipot, R. D. Skeel, L. Kalé, and K. Schulten, J. Comput. Chem. 26, 1781 (2005).
24.G. J. Martyna, D. J. Tobias, and M. L. Klein, J. Chem. Phys. 101, 4177 (1994).
25.S. E. Feller, Y. Zhang, R. W. Pastor, and B. R. Brooks, J. Chem. Phys. 103, 4613 (1995).
26.See supplementary material at for the patch to the NAMD source code, version 2.9.[Supplementary Material]
27.A. U. Ortiz, A. Boutin, A. H. Fuchs, and F.-X. Coudert, J. Chem. Phys. 138, 174703 (2013).
28.L. Zhang, Z. Hu, and J. Jiang, J. Am. Chem. Soc. 135, 3722 (2013).
29. One of these, SALEM-2, was obtained from the methylimidazolate-based ZIF-8 of the same SOD topology through near-complete linker exchange (Ref. 14).
30.See for Reticular Chemistry Structure Resource.
31.Y.-Q. Tian, C.-X. Cai, X.-M. Ren, C.-Y. Duan, Y. Xu, S. Gao, and X.-Z. You, Chem. - Eur. J. 9, 5673 (2003).
32.Y.-Q. Tian, Y.-M. Zhao, Z.-X. Chen, G.-N. Zhang, L.-H. Weng, and D.-Y. Zhao, Chem. - Eur. J. 13, 4146 (2007).
33.R. Lehnert and F. Seel, Z. Anorg. Allg. Chem. 464, 187 (1980).
34.After visualization of all the molecular dynamics trajectories, we defined a numerical criterion to judge the stability of ZIFs: we consider that a framework is stable at a given temperature if its unit cell parameters differ by less than 12% from the “ideal” structure predicted at the quantum chemical level.
35.C. Mellot-Draznieks and B. Kerkeni, Mol. Simul. 40, 25 (2014).
36.R. Galvelis, B. Slater, R. Chaudret, B. Creton, C. Nieto-Draghi, and C. Mellot-Draznieks, CrystEngComm 15, 9603 (2013).
37.B. Coasne, J. Haines, C. Levelut, O. Cambon, M. Santoro, F. Gorelli, and G. Garbarino, Phys. Chem. Chem. Phys. 13, 20096 (2011).
38.J. C. Tan, T. D. Bennett, and A. K. Cheetham, Proc. Natl. Acad. Sci. U. S. A. 107, 9938 (2010).
39.T. D. Bennett, J.-C. Tan, S. A. Moggach, R. Galvelis, C. Mellot-Draznieks, B. A. Reisner, A. Thirumurugan, D. R. Allan, and A. K. Cheetham, Chem. - Eur. J. 16, 10684 (2010).
40.J. C. Tan and A. K. Cheetham, Chem. Soc. Rev. 40, 1059 (2011).
41.J.-C. Tan, B. Civalleri, C.-C. Lin, L. Valenzano, R. Galvelis, P.-F. Chen, T. Bennett, C. Mellot-Draznieks, C. Zicovich-Wilson, and A. Cheetham, Phys. Rev. Lett. 108, 095502 (2012).
42.A. U. Ortiz, A. Boutin, A. H. Fuchs, and F.-X. Coudert, Phys. Rev. Lett. 109, 195502 (2012).
43.K. W. Chapman, G. J. Halder, and P. J. Chupas, J. Am. Chem. Soc. 131, 17546 (2009).
44.T. D. Bennett, P. Simoncic, S. A. Moggach, F. Gozzo, P. Macchi, D. A. Keen, J.-C. Tan, and A. K. Cheetham, Chem. Commun. 47, 7983 (2011).
45.E. C. Spencer, R. J. Angel, N. L. Ross, B. E. Hanson, and J. A. K. Howard, J. Am. Chem. Soc. 131, 4022 (2009).
46.F.-X. Coudert, Phys. Chem. Chem. Phys. 15, 16012 (2013).
47.W. Miller, C. W. Smith, D. S. Mackenzie, and K. E. Evans, J. Mater. Sci. 44, 5441 (2009).
48.W. Zhou, H. Wu, T. Yildirim, J. Simpson, and A. Walker, Phys. Rev. B 78, 054114 (2008).
49.S. S. Han and W. A. Goddard, J. Phys. Chem. C 111, 15185 (2007).
50.W. Cai and A. Katrusiak, Nat. Commun. 5, 4337 (2014).
51.I. E. Collings, A. B. Cairns, A. L. Thompson, J. E. Parker, C. C. Tang, M. G. Tucker, J. Catafesta, C. Levelut, J. Haines, V. Dmitriev, P. Pattison, and A. L. Goodwin, J. Am. Chem. Soc. 135, 7610 (2013).
52.A. L. Goodwin, M. Calleja, M. J. Conterio, M. T. Dove, J. S. O. Evans, D. A. Keen, L. Peters, and M. G. Tucker, Science 319, 794 (2008).
53.J. M. Ogborn, I. E. Collings, S. A. Moggach, A. L. Thompson, and A. L. Goodwin, Chem. Sci. 3, 3011 (2012).

Data & Media loading...


Article metrics loading...



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 the quantum chemical level. We present here a systematic study of stability of 18 ZIFs as a function of temperature and pressure by molecular dynamics simulations. This approach allows us to better understand the limited stability of some experimental structures upon solvent or guest removal. We also find that many of the hypothetical ZIFs proposed in the literature are not stable at room temperature. Mechanical and thermal stability criteria thus need to be considered for the prediction of new MOF structures. Finally, we predict a variety of thermal expansion behavior for ZIFs as a function of framework topology, with some materials showing large negative volume thermal expansion.


Full text loading...


Access Key

  • FFree Content
  • OAOpen Access Content
  • SSubscribed Content
  • TFree Trial Content
752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd