Functional Molecular Organic Crystals – Design or Discovery?
Event details
| Date | 13.10.2016 |
| Hour | 16:00 › 17:00 |
| Speaker |
Prof. Cooper Andrew University of Liverpool, UK |
| Location | |
| Category | Conferences - Seminars |
Porous molecular crystals are an alternative to porous extended frameworks such as zeolites, metal-organic frameworks (MOFs), and polymer networks.1 Interest in such systems dates back to the first "organic zeolites",2 but only recently have these materials started to show properties of potential practical interest.3 Unlike extended frameworks, molecular crystals can be processed in solution into a variety of formats.4 They can also show unique physical properties, such as reversible on/off porosity switching,5 excellent gas selectivity, 6 and perfect shape selectivity for organic isomers.7
However, molecular crystals also pose problems in terms of the purposeful design of solid-state function.8 In large part, this is because the 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 engineering has so far failed to become the "new organic synthesis" that has been envisaged,9 even though that vision is still highly attractive when one considers the importance of crystalline organic solids, which extends well beyond the area of porous materials.
This lecture will discuss strategies for the design and synthesis of new functional organic crystals by using underpinning computational approaches.10-12 We will exemplify this with recent examples of function in real porous molecular solids, such as molecular selectivity, that was targeted using computation. We will also 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 properties. Our central aim will be to cast light on the question: can in silico "design" compete with iterative synthesis and measurement for crystalline organic materials?
We will also discuss some new classes of materials, such as "porous liquids",13 that have properties that cannot be obtained using extended frameworks such as zeolites or MOFs.
1. (a) A. G. Slater 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.
2. R. M. Barrer and V. H. Shanson, J. Chem. Soc., Chem. Commun, 1976, 333.
3. M. Mastalerz and I. M. Oppel, Angew. Chem., Int. Ed. 2012, 51, 5252.
4. (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., Adv. mater., 2016, 28, 2629
5. J. T. A. Jones, et al., Angew. Chem., Int. Ed. 2011, 50, 749.
6. L. Chen, et al., Nature Mater., 2014, 13, 954.
7. T. Mitra et al., Nature Chem., 2013, 5, 247.
8. M. Jansen and J. C. Schön, Angew. Chem., Int. Ed. 2006, 45, 3406.
9. G. R. Desiraju, Angew. Chem., Int. Ed. 1995, 34, 2311.
10. J. T. A. Jones et al., Nature 2011, 474, 367.
11. M. A. Little et al., Nature Chem., 2015, 7, 153.
12. K. E. Jelfs and A. I. Cooper, Curr. Opin. Solide State Mater. Sci., 2013, 17, 19.
13. N. Giri et al., Nature, 2015, 527, 216.
However, molecular crystals also pose problems in terms of the purposeful design of solid-state function.8 In large part, this is because the 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 engineering has so far failed to become the "new organic synthesis" that has been envisaged,9 even though that vision is still highly attractive when one considers the importance of crystalline organic solids, which extends well beyond the area of porous materials.
This lecture will discuss strategies for the design and synthesis of new functional organic crystals by using underpinning computational approaches.10-12 We will exemplify this with recent examples of function in real porous molecular solids, such as molecular selectivity, that was targeted using computation. We will also 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 properties. Our central aim will be to cast light on the question: can in silico "design" compete with iterative synthesis and measurement for crystalline organic materials?
We will also discuss some new classes of materials, such as "porous liquids",13 that have properties that cannot be obtained using extended frameworks such as zeolites or MOFs.
1. (a) A. G. Slater 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.
2. R. M. Barrer and V. H. Shanson, J. Chem. Soc., Chem. Commun, 1976, 333.
3. M. Mastalerz and I. M. Oppel, Angew. Chem., Int. Ed. 2012, 51, 5252.
4. (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., Adv. mater., 2016, 28, 2629
5. J. T. A. Jones, et al., Angew. Chem., Int. Ed. 2011, 50, 749.
6. L. Chen, et al., Nature Mater., 2014, 13, 954.
7. T. Mitra et al., Nature Chem., 2013, 5, 247.
8. M. Jansen and J. C. Schön, Angew. Chem., Int. Ed. 2006, 45, 3406.
9. G. R. Desiraju, Angew. Chem., Int. Ed. 1995, 34, 2311.
10. J. T. A. Jones et al., Nature 2011, 474, 367.
11. M. A. Little et al., Nature Chem., 2015, 7, 153.
12. K. E. Jelfs and A. I. Cooper, Curr. Opin. Solide State Mater. Sci., 2013, 17, 19.
13. N. Giri et al., Nature, 2015, 527, 216.
Practical information
- General public
- Free
Organizer
- Prof. Berend Smit
Contact
- Evelyn Ludi