Pore topology analysis in porous molecular systems
Porous molecular materials are constructed from molecules that assemble in the solid-state such that there are cavities or an interconnected pore network. It is challenging to control the assembly of these systems, as the interactions between the molecules are generally weak, and subtle changes in t...
| Main Authors: | , , , , |
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| Format: | Article |
| Language: | English |
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The Royal Society
2023-02-01
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| Series: | Royal Society Open Science |
| Subjects: | |
| Online Access: | https://royalsocietypublishing.org/doi/10.1098/rsos.220813 |
| _version_ | 1797858594081734656 |
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| author | Verity Anipa Andrew Tarzia Kim E. Jelfs Eugeny V. Alexandrov Matthew A. Addicoat |
| author_facet | Verity Anipa Andrew Tarzia Kim E. Jelfs Eugeny V. Alexandrov Matthew A. Addicoat |
| author_sort | Verity Anipa |
| collection | DOAJ |
| description | Porous molecular materials are constructed from molecules that assemble in the solid-state such that there are cavities or an interconnected pore network. It is challenging to control the assembly of these systems, as the interactions between the molecules are generally weak, and subtle changes in the molecular structure can lead to vastly different intermolecular interactions and subsequently different crystal packing arrangements. Similarly, the use of different solvents for crystallization, or the introduction of solvent vapour, can result in different polymorphs and pore networks being formed. It is difficult to uniquely describe the pore networks formed, and thus we analyse 1033 crystal structures of porous molecular systems to determine the underlying topology of their void spaces and potential guest diffusion networks. Material-agnostic topology definitions are applied. We use the underlying topological nets to examine whether it is possible to apply isoreticular design principles to porous molecular materials. Overall, our automatic analysis of a large dataset gives a general insight into the relationships between molecular topologies and the topological nets of their pore network. We show that while porous molecular systems tend to pack similarly to non-porous molecules, the topologies of their pore distributions resemble those of more prominent porous materials, such as metal–organic frameworks and covalent organic frameworks. |
| first_indexed | 2024-04-09T21:15:52Z |
| format | Article |
| id | doaj.art-0dbee91e406b4106bc2cc02e4e614d8e |
| institution | Directory Open Access Journal |
| issn | 2054-5703 |
| language | English |
| last_indexed | 2024-04-09T21:15:52Z |
| publishDate | 2023-02-01 |
| publisher | The Royal Society |
| record_format | Article |
| series | Royal Society Open Science |
| spelling | doaj.art-0dbee91e406b4106bc2cc02e4e614d8e2023-03-28T08:50:59ZengThe Royal SocietyRoyal Society Open Science2054-57032023-02-0110210.1098/rsos.220813Pore topology analysis in porous molecular systemsVerity Anipa0Andrew Tarzia1Kim E. Jelfs2Eugeny V. Alexandrov3Matthew A. Addicoat4School of Science and Technology, Nottingham Trent University, Clifton Lane, Nottingham NG11 8NS, UKDepartment of Chemistry, Imperial College London, Molecular Sciences Research Hub, White City Campus, Wood Lane, London W12 0BZ, UKDepartment of Chemistry, Imperial College London, Molecular Sciences Research Hub, White City Campus, Wood Lane, London W12 0BZ, UKSamara Center for Theoretical Materials Science (SCTMS), Samara University, Ac. Pavlov Street 1, Samara 443011, RussiaSchool of Science and Technology, Nottingham Trent University, Clifton Lane, Nottingham NG11 8NS, UKPorous molecular materials are constructed from molecules that assemble in the solid-state such that there are cavities or an interconnected pore network. It is challenging to control the assembly of these systems, as the interactions between the molecules are generally weak, and subtle changes in the molecular structure can lead to vastly different intermolecular interactions and subsequently different crystal packing arrangements. Similarly, the use of different solvents for crystallization, or the introduction of solvent vapour, can result in different polymorphs and pore networks being formed. It is difficult to uniquely describe the pore networks formed, and thus we analyse 1033 crystal structures of porous molecular systems to determine the underlying topology of their void spaces and potential guest diffusion networks. Material-agnostic topology definitions are applied. We use the underlying topological nets to examine whether it is possible to apply isoreticular design principles to porous molecular materials. Overall, our automatic analysis of a large dataset gives a general insight into the relationships between molecular topologies and the topological nets of their pore network. We show that while porous molecular systems tend to pack similarly to non-porous molecules, the topologies of their pore distributions resemble those of more prominent porous materials, such as metal–organic frameworks and covalent organic frameworks.https://royalsocietypublishing.org/doi/10.1098/rsos.220813topology analysisporous organic cagesmolecular packings |
| spellingShingle | Verity Anipa Andrew Tarzia Kim E. Jelfs Eugeny V. Alexandrov Matthew A. Addicoat Pore topology analysis in porous molecular systems Royal Society Open Science topology analysis porous organic cages molecular packings |
| title | Pore topology analysis in porous molecular systems |
| title_full | Pore topology analysis in porous molecular systems |
| title_fullStr | Pore topology analysis in porous molecular systems |
| title_full_unstemmed | Pore topology analysis in porous molecular systems |
| title_short | Pore topology analysis in porous molecular systems |
| title_sort | pore topology analysis in porous molecular systems |
| topic | topology analysis porous organic cages molecular packings |
| url | https://royalsocietypublishing.org/doi/10.1098/rsos.220813 |
| work_keys_str_mv | AT verityanipa poretopologyanalysisinporousmolecularsystems AT andrewtarzia poretopologyanalysisinporousmolecularsystems AT kimejelfs poretopologyanalysisinporousmolecularsystems AT eugenyvalexandrov poretopologyanalysisinporousmolecularsystems AT matthewaaddicoat poretopologyanalysisinporousmolecularsystems |