Building Unit Extractor for Metal–Organic Frameworks
| Autor: | Prerna, Jayant K. Singh, Prosun Halder |
|---|---|
| Rok vydání: | 2021 |
| Předmět: |
Ions
Structure (mathematical logic) Computer science General Chemical Engineering Building unit General Chemistry Library and Information Sciences Computer Science Applications Extractor Deconstruction (building) Computer architecture Metals Solvents Metal-organic framework Adsorption Metal-Organic Frameworks |
| Zdroj: | Journal of Chemical Information and Modeling. 61:5827-5840 |
| ISSN: | 1549-960X 1549-9596 |
| Popis: | Metal-organic frameworks (MOFs) have relevance in extensive applications such as gas adsorption, separation, and energy storage. The tunability demonstrated by MOFs has encouraged research on MOF database generation via distinct methodologies. One of the crucial stages of these procedures is pre-processing, which often includes extraction of the building units (BUs). The process of BU extraction is intricate, and it is further amplified with the presence of solvent molecules/ions in the structure. This work presents MOF BU developer (mBUD), a platform to deconstruct the BUs, such as metal nodes, organic linkers, and functional groups of the MOF structure. The deconstruction algorithm has been assessed on the MOF structures of the CoRE MOF 2019 database. A total of 2,580 BUs have been extracted and provided as a database. This platform has been utilized to create a ready-to-use database of unique BUs deconstructed from the CoRE MOF database. We have also provided the web version of mBUD that can be easily used to extract BUs. These BUs can be employed to develop hypothetical MOF structures. It is envisaged that the BU database built with the deconstruction platform will aid the design of novel application-specific MOFs. |
| Databáze: | OpenAIRE |
| Externí odkaz: |
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