Computational Modelling — Semiconducting Supramolecular Organic Frameworks Assembled from a Near-Infrared Fluorescent Macrocyclic Probe and Fullerenes

2 measurement groups · 2 results

Reported values remain attached to the sample, method, conditions, extraction quality and source location that produced them.

DFT model 2*(C70)3 · Model

Gas-phase calculations on pristine 2 and model complexes 2*(C60)3 and 2*(C70)3.

Atmosphere: in silico
Context: computational models supporting charge-transfer and conductivity-path interpretations
Measurement source: p006 / article p.11502 · Density functional theory · Figures S52-S55

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
Frontier orbital localisation in fullerene complexes	HOMO/HOMO-1 mainly on exTTF-porphyrins; LUMO to LUMO+3 predominantly on fullerenes	—	—	Text Qualitative	p006 / article p.11502 · Density functional theory · Figures S53-S55

single crystals of (2*C70)n SOF · Single Crystal

Host-guest complexes from receptor 2 and C60 or C70; C-H = 1.083 A and N-H = 1.009 A.

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
Relative Hirshfeld contact density	C70 complex shows a higher level of supramolecular interaction than C60 complex	—	—	Text Qualitative	S45 · Hirshfeld surface analyses · Figure S56