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1 papers
Mani P., Mandal N., Roopesh M. et al. · Journal of Materials Chemistry C · 2020
Reported here: DFT model of I3-@1 conformations
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| Paper and reported name | Formula and components | Structure context | Source |
|---|---|---|---|
| DFT model of I3-@1 conformations2020 · Enhancement in electrical conductivity of a porous indium based metal-organic framework upon I2 uptake: Combined experimental and theoretical investigations | In-TDC MOF with triiodide anion guestIn · 2,5-thiophenedicarboxylate | 3D · Model SystemPeriodic model considered as alternative guest; computed binding energies are positive and less favourable than I2@1. | p016-p017 · Triiodide anion (I3-) as a guest for In-TDC · Fig. S15-S17; Table S3 |