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Theoretical investigation of the topology of spiroborate-linked ionic covalent organic frameworks (ICOFs).

A novel type of ionic covalent organic frameworks (ICOFs) with spiroborate linkage has been recently designed and synthesized by Zhang and coworkers. The spiroborate-linked ICOFs exhibit high BET surface areas and significant amount of H2 and CH4 uptakes, combined with excellent thermal and chemical stabilities. Inspired by the novel properties of the ICOFs, with the aim to gain better understanding on the structure of such spiroborate-linked ICOFs, a series of potential 3D network configurations of ICOFs connected with tetrahedral [BO4]- node were proposed, assuming the [BO4]- node in spiroborate segments takes a tetrahedral configuration. These ICOFs, in terms of 2D and 3D topology via torsional energy of the [BO4]- fragment, pore-size distribution, total energy of the framework, and gas adsorption properties were compared and systematically investigated by density functional theory calculations, molecular mechanics, and well-established Grand canonical Monte Carlo simulations. The results indicate that spiroborate-linked ICOFs are likely a mixture of various topologies. Among these architectures, 5-fold interpenetrating model shows the lowest energy and reasonable gas uptakes, therefore, it is considered to be the most possible structure. More importantly, the 5-fold interpenetrating model, showing high CH4 uptakes compared with several classic porous materials, represents a promising CH4 storage material.

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