Primary study2019
Rational modifications of PCN-700 to induce electrical conductivity: A computational study
Chong S., Kim J. · Dalton Transactions · 2019
Reported here: PCN-700 computational model
Reported materialIdentity or context cautions
PCN-700 computational model
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2019–2019publication span
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| Paper and reported name | Formula and components | Structure context | Source |
|---|---|---|---|
| PCN-700 computational model2019 · Rational modifications of PCN-700 to induce electrical conductivity: A computational study | Not specifiedZr6O4(OH)4 zirconium-oxo clusters · Methylated biphenyldicarboxylate (Me2-BPDC) linkers in the PCN-700 framework; vacant linker sites modulated by water/hydroxyl in DOS models. | 3D · Model SystemZirconium MOF with 8-connected bcu topology, undercoordinated relative to 12-connected UiO-67 due to methyl-BPDC torsion. | main p.2, article p.103 · Introduction · Fig. 1 |