Mani P., Mandal N., Roopesh M. et al. · Journal of Materials Chemistry C · 2020 · 4836-4842
Open a family to keep every result attached to its sample, method and conditions.
Paraphrased for this database from the authors’ stated interpretations — never quoted verbatim — and kept separate from reported measurements.
Iodine species are incorporated within the MOF pores while the framework largely retains its crystallinity and morphology.
Caveat: Direct single-crystal structure with iodine molecules was not obtained because of poor crystal quality.
p002 · Results and discussion · Fig. 2; Fig. 3; Fig. S3 · Linked to 5 structured results
The optical band gap of compound 1 decreases progressively with iodine uptake time, reaching 1.55 eV after about 15 days.
Caveat: The paper reports both 3.73 eV and 3.69 eV as pristine/0-day optical band gaps.
p003 · Results and discussion · Fig. 5a; Fig. S7 · Linked to 6 structured results
Iodine incorporation converts the porous MOF towards a nearly non-porous state, as BET surface area decreases from 384.21 to 98.14 m2 g-1.
Caveat: Porosity loss is a limitation if the application requires open pores.
p003 · Results and discussion · Fig. 3c,d; Fig. S6 · Linked to 4 structured results
Iodine guest incorporation creates a charge-transport pathway in the indium TDC MOF, producing an ohmic I-V response and about thousandfold conductivity enhancement.
Caveat: Conductivities are low in absolute terms and measured by two-probe pellet geometry.
p003 · Results and discussion · Fig. 5b; Fig. S8 · Linked to 4 structured results
DFT suggests neutral I2 is more suitable than I3- for the In-MOF pore; I2@1 conformation-II has the most favourable binding and weak dispersive interactions with thiophenedicarboxylate linkers.
Caveat: The computational underestimation of band gaps is acknowledged; comparison is qualitative.
p004-p005 · Computational details · Table 1; Fig. 8; Table S3 · Linked to 3 structured results
Names and aliases are kept exactly within the paper’s own identity model.
| Material | Composition | Structure context | Source |
|---|---|---|---|
| I2@1; iodine-loaded indium TDC MOF | I2 guest molecules incorporated in [DMA][In(TDC)2]In; retained In-TDC framework · TDC = 2,5-thiophene-dicarboxylate | 3D · PristineGuest-loaded derivative retaining PXRD structural integrity after iodine incorporation. | p002 · Results and discussion · Fig. S3 cited |
| DFT model of I2@1 conformations | 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 |
| DFT model of I3-@1 conformations | 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 |
| compound 1; [DMA][In(TDC)2]; indium TDC MOF; In-MOF | [DMA][In(TDC)2]; crystallographic formula C7H2In0.50N0.50O4SIn; InO8 polyhedral units · TDC = 2,5-thiophene-dicarboxylate; dimethylammonium counter-cation (DMA) | 3D · PristineTetragonal crystal system, P4322 space group, three-dimensional framework with two different types of 1D channels. | p002 · Results and discussion · Fig. 1; Table S1 cited |
Sample form, processing state and composition status define the context for measurements.
| Sample | Form and role | Processing and geometry | Source |
|---|---|---|---|
| activated compound 1research_0670__mat__mat_in_tdc_mof_1 | Powder · Pristine Control · Pristine Framework | Activated at 80 deg C for 5 h under vacuum before iodine uptake experiments. | p002 · Results and discussion |
| DFT model of pristine In-MOF 1research_0670__mat__mat_in_tdc_mof_1 | Model · Model System · Model | Periodic DFT-optimised pristine framework. | p004-p005 · Computational details · Fig. 6; Fig. 8; Fig. 9 |
| compound 1 pellet for two-probe I-Vresearch_0670__mat__mat_in_tdc_mof_1 | Pellet · Pristine Control · Pristine Framework | Pellet contacted on either side for I-V measurement. | p003 · Results and discussion · Fig. S8 |
| compound 1 pristine In-MOFresearch_0670__mat__mat_in_tdc_mof_1 | Single Crystal · Pristine Control · Pristine Framework | As-synthesised/reported crystalline MOF prior to iodine uptake. | p002 · Results and discussion · Fig. 1 |
| I2@1 - about 10 daysresearch_0670__mat__mat_i2_at_1 | Powder · Target Sample · Guest Loaded | Compound 1 activated and dispersed in 0.1 M iodine solution for about 10 days, filtered and vacuum dried. | p002 · Results and discussion · Fig. S3; Fig. S4; Fig. 3a |
| I2@1 - 15 daysresearch_0670__mat__mat_i2_at_1 | Powder · Target Sample · Guest Loaded | Iodine uptake extended to about 15 days. | p003 · Results and discussion · Fig. S7 |
| I2@1 - 7 daysresearch_0670__mat__mat_i2_at_1 | Powder · Target Sample · Guest Loaded | Iodine loading time fixed as 7 days for morphology and porosity comparison. | p002 · Results and discussion · Fig. S2; Fig. S6 |
| DFT I2@1 conformation-Iresearch_0670__mat__mat_i2_at_1_model | Model · Model System · Model | Periodic DFT model with I2 in pore, conformation-I. | p013 · Different conformation of iodine molecule inside 1 · Fig. S11 |
| DFT I2@1 conformation-IIresearch_0670__mat__mat_i2_at_1_model | Model · Model System · Model | Periodic DFT model with I2 in pore, conformation-II. | p004 · Computational details · Table 1; Fig. S12 |
| DFT I2@1 conformation-IIIresearch_0670__mat__mat_i2_at_1_model | Model · Model System · Model | Periodic DFT model with I2 in pore, conformation-III. | p014 · Different conformation of iodine molecule inside 1 · Fig. S13 |
| I2@1 iodine uptake time-series samplesresearch_0670__mat__mat_i2_at_1 | Powder · Target Sample · Guest Loaded | Activated compound 1 dispersed in 0.1 M iodine/cyclohexane and sampled at time intervals. | p002-p003 · Results and discussion · Fig. 1b; Fig. 5a; Fig. S7 |
| I2@1 pellet for two-probe I-Vresearch_0670__mat__mat_i2_at_1 | Pellet · Target Sample · Guest Loaded | Iodine-loaded sample pellet contacted on either side for I-V measurement. | p003 · Results and discussion · Fig. 5b |
| DFT I3-@1 model conformationsresearch_0670__mat__mat_i3_at_1_model | Model · Model System · Model | Triiodide guest models in In-TDC pore. | p016-p017 · Triiodide anion (I3-) as a guest for In-TDC · Table S3 |