Dell'angelo D., Momeni M.R., Pearson S. et al. · Journal of Chemical Physics · 2022
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.
This paper is a computational/theoretical modelling study of Ni3(HITP)2-derived SBU stacks, so no synthesis route should be extracted as first-hand evidence.
Caveat: Ni3(HITP)2 itself is taken from prior literature; this paper does not report a new wet-lab synthesis recipe.
article page 1 (rendered p002) · Abstract · Linked to 2 structured results
The calculated long-range excitonic coupling J and short-range charge-transfer coupling T depend strongly on interlayer spacing, displacement, rotation, and tilt of Ni3(HITP)2 SBUs.
Caveat: Only computationally evaluated model geometries are reported.
article page 1 (rendered p002) · Abstract · Linked to 4 structured results
SBU relaxation energy and Huang-Rhys lambda values are proposed as design variables for tuning structure-optical property relationships in layered MOFs.
Caveat: The lambda design discussion is computational and includes a hypothetical substituted SBU comparison.
SI page 2 (rendered p002) · I. Insights on the SBU relaxation energies · Table S1 · Linked to 4 structured results
The Frenkel/charge-transfer Holstein Hamiltonian predicts that photophysical properties, including absorption spectra, critically depend on the degree of ordering between layered MOF sheets.
Caveat: Photophysical response is simulated; direct experimental displacement engineering in layered MOFs is noted as currently beyond reach.
article page 9 (rendered p010) · IV. Conclusions · Linked to 4 structured results
Names and aliases are kept exactly within the paper’s own identity model.
| Material | Composition | Structure context | Source |
|---|---|---|---|
| Hypothetical amine-substituted Ni SBU comparison model | Not specifiedNi-centred SBU · Amine-substituted triphenylene-derived linker fragment | unknown · Model SystemHypothetical SBU used in the SI as a comparison for how substitution changes lambda and geometry. | SI page 2 (rendered p002) · I. Insights on the SBU relaxation energies · Table S1(b) |
| Ni3(HITP)2 layered MOF modelBrowse family: Ni₃(HITP)₂ / Ni–HITP | Ni3(HITP)2; HITP = 2,3,6,7,10,11-hexaiminotriphenyleneNi square-planar nodes in secondary building units · HITP (2,3,6,7,10,11-hexaiminotriphenylene) | 2D · Model SystemArchetypal layered pi-stacked conductive MOF used as the basis for SBU monomer, dimer, and 1D stack computational models. | article page 2 (rendered p003) · I. Introduction · Fig. 1 |
Sample form, processing state and composition status define the context for measurements.
| Sample | Form and role | Processing and geometry | Source |
|---|---|---|---|
| Hypothetical amine-substituted SBU modelresearch_0281__mat__mat_hypothetical_amine_sbu_model | Model · Model System · Model | Neutral, cationic, and anionic computational states for SI comparison of reorganisation energies. | SI page 2 (rendered p002) · I. Insights on the SBU relaxation energies · Table S1(b) |
| Adjacent Ni3(HITP)2 SBU dimer modelresearch_0281__mat__mat_ni3_hitp2_model | Model · Model System · Model | Two adjacent SBUs varied by interlayer spacing, in-plane displacement, rotation, and tilt. | article page 5 (rendered p006) · III.A · Fig. 4 |
| Ni3(HITP)2 SBU monomer modelresearch_0281__mat__mat_ni3_hitp2_model | Model · Model System · Model | Square-planar metal-centred SBU bonded to two adjacent organic linkers; used as the monomer building block for coupling and absorption models. | article page 2 (rendered p003) · I. Introduction · Fig. 1 |
| 1D stack of 30 Ni3(HITP)2 SBU monomersresearch_0281__mat__mat_ni3_hitp2_model | Model · Model System · Model | Linear periodic stack of N = 30 SBU monomers along the pi-pi stacking direction. | article page 4 (rendered p005) · II.E · Fig. 3 caption |