The homointerpenetrated structure of BUC-96

https://www.nature.com/articles/s41467-026-68917-z

Published in Earth & Environment

Go to the profile of Chong-Chen Wang
Chong-Chen Wang
Prof, Beijing University of Civil Engineering and Architecture
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To elucidate the role of dynamic stretching in BUC-95, BUC-96 (CCDC: 2263764)  was synthesized as an isostructural analogue for comparison 23. In BUC-96, H2bdc was replaced with 2,5-dihydroxyterephthalic acid (H4dhtp). Single-crystal X-ray diffraction (SCXRD) data revealed that BUC-96 adopts a homointerpenetrated 3D framework, in which Fe sites are coordinated with four oxygen atoms from three partly deprotonated H2dhtp2− ligands and two nitrogen atoms from two bpy ligands . It was observed that DMF molecules were encapsulated within the channels of BUC-96, where the O atoms from DMF form hydrogen bonds (2.509 Å) with hydrogen atoms from bpy ligand. These interactions almost completely restrict the dynamic stretching behaviour inherent to the homointerpenetrated framework.  Additionally, the independent gradient model (IGM) visualization further demonstrated strong hydrogen-bonding interactions (represented by blue isosurfaces) between DMF molecule and bpy ligands.

Go to the profile of Chong-Chen Wang
Chong-Chen Wang
Prof, Beijing University of Civil Engineering and Architecture

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