Targeted classification of metal-organic frameworks in the Cambridge structural database (CSD).

ABSTRACT: Large-scale targeted exploration of metal-organic frameworks (MOFs) with characteristics such as specific surface chemistry or metal-cluster family has not been investigated so far. These definitions are particularly important because they can define the way MOFs interact with specific molecules (e.g. their hydrophilic/phobic character) or their physicochemical stability. We report here the development of algorithms to break down the overarching family of MOFs into a number of subgroups according to some of their key chemical and physical features. Available within the Cambridge Crystallographic Data Centre's (CCDC) software, we introduce new approaches to allow researchers to browse and efficiently look for targeted MOF families based on some of the most well-known secondary buildi

SUBMITTER: Moghadam PZ 

PROVIDER: S-EPMC7690317 | biostudies-literature | 2020 Aug

REPOSITORIES: biostudies-literature