Metal-organic framework (MOF) has relevance in extensive applications such as gas adsorption, separation, and charge transfer. The tunability demonstrated by MOF has encouraged research on MOF database generation via distinct methodology. 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 the solvent<br/>molecules in the structure. This work presents a platform to separate the BUs which are organic linkers and metal nodes of MOF structure using deconstruction algorithm. Furthermore, the solvent and functional group present in the structure are also identified in our analysis indicated. The deconstruction algorithm has been assessed on 14,142 MOF structures of the CoRE MOF 2019 database and a total of 6045 BUs have been extracted. Although MOFs of CoRE database is devoid of any solvent molecules, our analysis of MOF database found solvent in 256 structures. This platform has been utilized to create a ready-to-use database of unique building units deconstructed from the CoRE MOF database. Further, we have also employed these BUs 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.

Building unit extraction package for metal-organic framework

ACS Spring Meeting 2021

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