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1 papers
Skorupskii G., Chanteux G., Le K.N. et al. · Annals of the New York Academy of Sciences · 2022
Reported here: Ga9(HOTP)4 HOTP4- DFT model
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| Paper and reported name | Formula and components | Structure context | Source |
|---|---|---|---|
| Ga9(HOTP)4 HOTP4- DFT model2022 · Electrical conductivity through π–π stacking in a two-dimensional porous gallium catecholate metal–organic framework | Modified crystallographic Ga9(HOTP)4 model with noncoordinated moieties removed and average HOTP4- linker charge stateGallium-based model derived from the experimental Ga9(HOTP)4 crystallographic structure · HOTP4- model linker state | 2D · Model SystemComputational model made from the experimental structure by removing noncoordinated sulfate anions and guest solvent oxygen atoms, adding hydrogen atoms to coordinated aquo and hydroxy ligands, and selecting the HOTP4- charge-state scenario. | SI p.6 · Computational methods · Table S1; Figure 5 |