Functional group pair distance-based descriptor for isomerization in porous molecular framework materials
Matthew Addicoat 1 , Maryam Nurhuda 2 , Yusuf Hafidh 2 , Carole C. Perry 1 1 Nottingham Trent University, UK, 2 Institut Teknologi Bandung, Indonesia
Molecular Framework Materials (MFMs), including Metal Organic Frameworks (MOFs), Covalent Organic Frameworks (COFs) and their discrete equivalents, Metal Organic Polyhedra (MOPs) and Porous Organic Cages (POCs) are porous materials, composed of molecular fragments, bound in one of many topologies. The global structure of such MFMs is well defined by specification of their topology and building blocks, however, the local structure is not. Especially in the case where a linker has been functionalised, the resultant lack of symmetry leads to many possible isomers of the MFM. In this contribution,[1] we develop a fingerprint (descriptor) for functionalised molecular framework structures. We describe a periodic or discrete MFM by its pore shape and derive a fingerprint based on the occurrence of pairwise distances between functional groups in each pore. We enumerate the possibilities of functional group arrangements in the 14 most common pore shapes, created by ditopic (2-connected) linkers and present fingerprints for each mono-functionalised pore. References 1. https://doi.org/10.26434/chemrxiv-2022-5bcq
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© The Author(s), 2023
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