Details

Autor(en) / Beteiligte

• Halder, Prosun
• Prerna
• Singh, Jayant K

Titel

Building Unit Extractor for Metal–Organic Frameworks

Ist Teil von

• Journal of chemical information and modeling, 2021-12, Vol.61 (12), p.5827-5840

Ort / Verlag

United States: American Chemical Society

Erscheinungsjahr

2021

Quelle

MEDLINE

Beschreibungen/Notizen

• 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.