Primary study2019
Rational modifications of PCN-700 to induce electrical conductivity: A computational study
Chong S., Kim J. · Dalton Transactions · 2019
Reported here: Linker saturated Ce-PCN-700-DHBQ computational model
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Linker saturated Ce-PCN-700-DHBQ computational model
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2019–2019publication span
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| Paper and reported name | Formula and components | Structure context | Source |
|---|---|---|---|
| Linker saturated Ce-PCN-700-DHBQ computational model2019 · Rational modifications of PCN-700 to induce electrical conductivity: A computational study | Not specifiedCe-substituted PCN-700 metal clusters · DHBQ at z-axial and additional x/y-axial linker vacant sites | 3D · Model SystemDFT-relaxed Ce-PCN-700-DHBQ with DHBQ saturated at all available linker vacant sites; additional x/y-axial DHBQ linkers serve as detouring CT paths. | main p.8, article p.109 · Linker saturation · Fig. 7 |