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Meeting	MS&T23: Materials Science & Technology
Symposium	Synthesis, Characterization, Modeling and Applications of Functional Porous Materials
Presentation Title	Thermodynamic Stability of Boron Imidazolate Frameworks (BIFs) Synthesized by Mechanochemistry
Author(s)	Alexandra Navrotsky, Gerson Leonel, Cameron Lenox, Tomislav Friščić
On-Site Speaker (Planned)	Alexandra Navrotsky
Abstract Scope	This study explores the structure and energetics of boron-imidazolate frameworks (BIFs) synthesized by mechanochemistry. The topologically similar frameworks employ the same boron imidazolate linker but differ in the monovalent metal node. Acid solution calorimetry provides enthalpies of formation which define thermodynamic stability. This permits assessment of stabilizing effects of metal nodes across sodalite (sod) and diamondoid (dia) framework topologies. The enthalpy of formation from components (metal oxide plus linker) of dia-LiB(MeIm)4, dia- AgB(MeIm)4, SOD- CuB(MeIm)4, and SOD-AgB(MeIm)4 are -188.72 ą 0.97, -198.56 ą 0.96, -122.14 ą 1.02, -99.78 ą 0.79 kJ.mol-1, respectively. Heavier metal atoms in the node promote greater energetic stabilization of denser structures. Overall, in BIFs the relation between cation descriptors (ionic radius, electronegativity) and thermodynamic stability depends on framework topology. Thermodynamic stability increases with metallic character of the metal node, independent of framework topology. The results suggest unifying systematics for thermodynamic stabilization across MOF systems.

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Synergizing Structural and Functional Hierarchy in Porous Catalysts and Sensors for Mitigation of Aqueous Pollutants.

Thermodynamic Stability of Boron Imidazolate Frameworks (BIFs) Synthesized by Mechanochemistry

Uncovering Structure-property Relationships in Complex, Inhomogeneous Materials: High-throughput Calculation of Stochastic Materials

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