Computational Modelling — Asymmetrical Substitution Manipulates Stacking Modes in 2D Conductive MOF Crystals

3 measurement groups · 10 results

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

Cu3F2HHTP2 blue powder/rod crystals · Powder

Interlayer binding energies reported per monomer for the three 2D MOFs.

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
Cu3F2HHTP2 interlayer binding energyMarked as a best value within this paper	-1.45 eV/monomer	—	—	SI Table Rounded Reported	78 · Table S5 · Table S5
Cu3FHHTP2 interlayer binding energy	-1.38 eV/monomer	—	—	SI Table Rounded Reported	78 · Table S5 · Table S5
Cu3HHTP2 interlayer binding energy	-1.21 eV/monomer	—	—	SI Table Rounded Reported	78 · Table S5 · Table S5

Cu3F2HHTP2 blue powder/rod crystals · Powder

PAW pseudopotentials, 440 eV cutoff, DFT-D3, U(Cu)=10.4 eV for PBE+U checks.

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source

FHHTP molecular crystal/model · Model

Electronic coupling estimated by t = 1/2(ELUMO - ELUMO+1) for stacked dimers at B3LYP-D3/def2-TZVP.

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
F2HHTP ligand pi-pi distance, longer regime	3.43 A	—	—	Text Rounded Reported	3 · Results and Discussion · Figure 3j
F2HHTP ligand pi-pi distance, shorter regime	3.29 A	—	—	Text Rounded Reported	3 · Results and Discussion · Figure 3j
F2HHTP ligand transfer integral	71.2 meV	—	—	Text Rounded Reported	3 · Results and Discussion · Figure 3l
FHHTP ligand pi-pi distance	3.39 A	—	—	Text Rounded Reported	3 · Results and Discussion · Figure 3f
FHHTP ligand transfer integralMarked as a best value within this paper	73.8 meV	—	—	Text Rounded Reported	3 · Results and Discussion · Figure 3h
HHTP ligand pi-pi distance	3.31 A	—	—	Text Rounded Reported	3 · Results and Discussion · Figure 3b
HHTP ligand transfer integral	26.2 meV	—	—	Text Rounded Reported	3 · Results and Discussion · Figure 3d