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SUMMARY:Functional Molecular Organic Crystals – Design or Discovery?
DTSTART:20161013T160000
DTEND:20161013T170000
DTSTAMP:20260510T081939Z
UID:c236b5518e30bfb1745f2ad6eb3de40a35b7dab91d995cde7793fba4
CATEGORIES:Conferences - Seminars
DESCRIPTION:Prof. Cooper Andrew\nUniversity of Liverpool\, UK\n \nPorous 
 molecular crystals are an alternative to porous extended frameworks such a
 s zeolites\, metal-organic frameworks (MOFs)\, and polymer networks.1 Inte
 rest in such systems dates back to the first "organic zeolites"\,2 but onl
 y recently have these materials started to show properties of potential pr
 actical interest.3 Unlike extended frameworks\, molecular crystals can be 
 processed in solution into a variety of formats.4 They can also show uniqu
 e physical properties\, such as reversible on/off porosity switching\,5 ex
 cellent gas selectivity\, 6 and perfect shape selectivity for organic isom
 ers.7\nHowever\, molecular crystals also pose problems in terms of the pur
 poseful design of solid-state function.8 In large part\, this is because t
 he energy landscape for molecular crystals is frequently not dominated by 
 a single intermolecular interaction\, unlike bonded crystalline frameworks
  such as MOFs and covalent organic frameworks. Hence\, molecular crystal e
 ngineering has so far failed to become the "new organic synthesis" that ha
 s been envisaged\,9 even though that vision is still highly attractive whe
 n one considers the importance of crystalline organic solids\, which exten
 ds well beyond the area of porous materials.\nThis lecture will discuss st
 rategies for the design and synthesis of new functional organic crystals b
 y using underpinning computational approaches.10-12 We will exemplify this
  with recent examples of function in real porous molecular solids\, such a
 s molecular selectivity\, that was targeted using computation. We will als
 o discuss the potential for high-throughput synthesis and characterization
  methods to work in tandem with computation\, and to generate workflows 
 that might lead us more effectively to new materials with specific prope
 rties. Our central aim will be to cast light on the question: can in sil
 ico "design" compete with iterative synthesis and measurement for crystall
 ine organic materials?\nWe will also discuss some new classes of materials
 \, such as "porous liquids"\,13 that have properties that cannot be obtain
 ed using extended frameworks such as zeolites or MOFs.\n1. (a) A. G. Slate
 r and A. I. Cooper\, Sicence\, 2015\, 348\, 988\; (b) T. Hasell and A. I. 
 Copper\, Nat. Rev. Mater.\, 2016\, 1\, 16053\; (c) J. R. Holst\, A. Trewin
  and A. I. Cooper\, Nature Chem.\, 2010\, 2\, 915.\n2. R. M. Barrer and V.
  H. Shanson\, J. Chem. Soc.\, Chem. Commun\, 1976\, 333.\n3. M. Mastalerz 
 and I. M. Oppel\, Angew. Chem.\, Int. Ed. 2012\, 51\, 5252.\n4. (a) A. F. 
 Bushell\, et al.\, Angew. Chem\, Int. Ed. 2013\, 52\, 1253\; (b) T. Hasell
 \, et al.\, J. Am. Chem. Soc. 2012\, 134\, 588\; (c) Q. Song\, et al.\, Ad
 v. mater.\, 2016\, 28\, 2629\n5. J. T. A. Jones\, et al.\, Angew. Chem.\, 
 Int. Ed. 2011\, 50\, 749.\n6. L. Chen\, et al.\, Nature Mater.\, 2014\, 13
 \, 954.\n7. T. Mitra et al.\, Nature Chem.\, 2013\, 5\, 247.\n8. M. Jansen
  and J. C. Schön\, Angew. Chem.\, Int. Ed. 2006\, 45\, 3406.\n9. G. R. De
 siraju\, Angew. Chem.\, Int. Ed. 1995\, 34\, 2311.\n10. J. T. A. Jones et
  al.\, Nature 2011\, 474\, 367.\n11. M. A. Little et al.\, Nature Chem.\, 
 2015\, 7\, 153.\n12. K. E. Jelfs and A. I. Cooper\, Curr. Opin. Solide Sta
 te Mater. Sci.\, 2013\, 17\, 19.\n13. N. Giri et al.\, Nature\, 2015\, 527
 \, 216. 
LOCATION:Zeuzier https://www.google.com/maps/place/EPFL+Valais+Wallis/?ref
 =zeuzier
STATUS:CONFIRMED
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