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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 I2@1 conformations
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| Paper and reported name | Formula and components | Structure context | Source |
|---|---|---|---|
| DFT model of I2@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 one I2 molecule in the poreIn · 2,5-thiophenedicarboxylate | 3D · Model SystemPeriodic DFT conformations I, II and III; conformation II identified as most favourable. | p004 · Computational details · Fig. 7; Table 1 |