Porous Organic Crystals: From Prediction to Synthesis and Function
Lead Research Organisation:
University of Southampton
Department Name: Sch of Chemistry
Abstract
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Publications
Day GM
(2018)
Energy-Structure-Function Maps: Cartography for Materials Discovery.
in Advanced materials (Deerfield Beach, Fla.)
Dybeck E
(2019)
Exploring the Multi-minima Behavior of Small Molecule Crystal Polymorphs at Finite Temperature
in Crystal Growth & Design
Evans JD
(2017)
Application of computational methods to the design and characterisation of porous molecular materials.
in Chemical Society reviews
Jelfs KE
(2013)
In silico design of supramolecules from their precursors: odd-even effects in cage-forming reactions.
in Journal of the American Chemical Society
Liu M
(2016)
Three-dimensional protonic conductivity in porous organic cage solids.
in Nature communications
McMahon DP
(2018)
Computational modelling of solvent effects in a prolific solvatomorphic porous organic cage.
in Faraday discussions
Pulido A
(2017)
Functional materials discovery using energy-structure-function maps.
in Nature
Reilly AM
(2016)
Report on the sixth blind test of organic crystal structure prediction methods.
in Acta crystallographica Section B, Structural science, crystal engineering and materials
Slater AG
(2017)
Reticular synthesis of porous molecular 1D nanotubes and 3D networks.
in Nature chemistry
| Description | The prediction of organic molecular crystal structures is a demanding challenge for computational chemistry, and reliable methods in this field will allow computationally-directed design of molecules with targetted solid-state properties. An aim of this project was the development of crystal structure prediction methods that are able to be used on large molecules with intrinsic porosity, to direct the synthesis of new molecules with improved properties. A key early finding in this project is that small changes to large molecules can have a big impact on the entire landscape of possible crystal packings of a molecule, not just on the crystal structure that is observed. For example, one molecule might have only one low enegy possible crystal structure, while a modified version has many nearly energetically equivalent crystal structures available. The former is desirable for engineering predictable crystallisation. A key finding relates to the stabilisation of porous structures by inclusion of solvent of crystallisation. We have been developing computational models for assessing the amount that a particular structure can be stabilised by a given solvent. This allow us to assess which of the possible crystal structures of a molecule will be crystallised under given conditions. This has contributed to our discovery and synthesis of several new porous materials with potential applications for gas storage or molecular separations. |
| Exploitation Route | The findings are developing crystal structure prediction methods in general, so could be used in any area where the arrangement of molecules in the solid state has an important impact on properties of interest (pharmaceuticals, pigments, dyes, orgaic electronics). Since the publication of results from this project, several research groups have started using crysta structure prediction methods in their research programmes for functional materials discovery. |
| Sectors | Chemicals,Environment,Pharmaceuticals and Medical Biotechnology |
| Description | The outcomes of the project have changed the way that structure prediction is used to guide the discovery of new materials. The most far-reaching impact of this research is still within academia, where the methods are being more widely adopted. The results will also create impact outside of academia and may already being doing so: in pharmaceutical materials and chemical industry where the discovery of new materials relies large on experimentation. |
| First Year Of Impact | 2020 |
| Sector | Chemicals,Digital/Communication/Information Technologies (including Software),Pharmaceuticals and Medical Biotechnology |
| Impact Types | Economic |
| Description | (ADAM) - Autonomous Discovery of Advanced Materials |
| Amount | € 9,999,283 (EUR) |
| Funding ID | 856405 |
| Organisation | European Commission |
| Sector | Public |
| Country | European Union (EU) |
| Start | 10/2020 |
| End | 09/2026 |
| Title | Global Lattice Energy Explorer |
| Description | A new software for predicting the crystal structures of organic molecules. |
| Type Of Material | Improvements to research infrastructure |
| Year Produced | 2016 |
| Provided To Others? | No |
| Impact | The software is being used in several ongoing projects, including collaborations with experimental groups interested in polymorphism or the discovery of new materials. |
| Description | Liverpool POCs |
| Organisation | University of Liverpool |
| Country | United Kingdom |
| Sector | Academic/University |
| PI Contribution | We are developing crystal structure prediction methods for the prediction of porous packings of molecules. The results of these calculations are being used to guide the experimental programme in Liverpool. |
| Collaborator Contribution | Synthesis and characterisation of materials for systems that we have performed computational studies. |
| Impact | 4 papers. |
| Start Year | 2009 |
| Title | Global lattice energy explorer software |
| Description | Software for predicting the crystal structures of organic molecules. |
| Type Of Technology | Software |
| Year Produced | 2015 |
| Impact | This software is at the heart of several current multi-disciplinary collaborations, including polymorph screening, materials discovery and crystal structure determination. |