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-DHBQ computational model
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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 |
|---|---|---|---|
| PCN-700-DHBQ computational model2019 · Rational modifications of PCN-700 to induce electrical conductivity: A computational study | Not specifiedZr6O4(OH)4 zirconium-oxo clusters · Original PCN-700 linkers plus 2,5-dihydroxybenzoquinone (DHBQ) linkers coordinated at z-axial vacant sites | 3D · Model SystemDFT-relaxed periodic PCN-700 model with DHBQ fully coordinated at z-axial linker vacant sites; remaining x/y-axial vacant sites modelled with water and hydroxyl groups. | main p.6, article p.107 · Electronic properties of PCN-700-DHBQ · Fig. 4 |