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Updated: May 7, 2026

Determining Surface Areas and Pore Volumes of Metal-Organic Frameworks
Published on: March 8, 2024
Characterizing metal coordination environments in porous organic polymers: a joint density functional theory and
Juan M López-Encarnación1, Kristine K Tanabe, Marc J A Johnson
1Chemical Sciences and Engineering Division, Argonne National Laboratory, 9700 S. Cass Avenue, Argonne, IL 60349 (USA).
Abstract:
Very POP right now! DFT computational analysis on the structural, energetic, and IR spectroscopic characteristics of a porous organic polymer support, [Ta(NMe2 )5 ] as a molecular precursor, and the catalytic material synthesized from these two components are presented and analyzed against recorded IR spectra of these systems. The analysis leads to unambiguous identification of the atomic structure of the POP-supported Ta-amide reaction center synthesized in the experiment.
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