Computational Modelling — Ultra-Stable Metal-Organic Framework with Concurrent High Proton Conductivity and Fluorescence Sensing for Nitrobenzene

Measurement evidence

Computational Modelling

Ultra-Stable Metal-Organic Framework with Concurrent High Proton Conductivity and Fluorescence Sensing for Nitrobenzene · Lu Y.-B., Liao Y.-Q., Dong L. et al. · Chemistry of Materials · 2021 · 7858-7868

1 measurement group · 4 results

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

DFT with CASTEP for band structure/DOS; B3LYP/TZVP CRYSTAL17 and TOPOND2014 for topological bond analysis

Density functional theory

crystal-structure model of compound 1 · Model

crystal structure of 1; nonlocal gradient-corrected exchange-correlation functional; norm-conserving pseudopotential; 450 eV cutoff; CRYSTAL17 shrinking factor 6 and 10^-6 energy convergence

Geometry: periodic crystal model
Context: pristine framework model
Measurement source: p002 / 7859 · Experimental Section - Computation Procedures · Figures 5b, S10; Table S4

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
calculated band gap	2.57 eV	—	—	Text Exact Reported	p007 / 7864 · Photoluminescent Properties · Figure S10
conduction-band character	bottom of CBs contributed from hybridisations of Nmtz-2p states mixing with Cmtz-2p states	—	—	Text Qualitative	p007 / 7864 · Photoluminescent Properties · Figure 5b
Cu-N bond critical point electron-density range	0.472-0.540 e Å^-3 for listed Cu-N BCPs	—	—	SI Table Range	SI p007 · Table S4 · Table S4
valence-band character	top of VBs mostly formed by Cu-3d states	—	—	Text Qualitative	p007 / 7864 · Photoluminescent Properties · Figure 5b