Computational Modelling — Macrocyclic ligand-driven ion selectivity and high surface area in a 2D conductive MOF

2 measurement groups · 6 results

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

EP ligand model · Model

wB97XD/def2-svp with SMD implicit methanol; IGMH at isovalue dginter = 0.001 a.u.

Atmosphere: computational methanol solvation
Geometry: EP-Li and EP-Cs molecular complexes
Context: EP ligand model complexes
Measurement source: S33 · DFT calculation of binding energy and IGMH maps · Table S12

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
theoretical surface area ceiling of Cu-EP	2039 m2/g	—	—	SI Table Exact Reported	S3 · Theoretical Surface Area · Table S9
EP-Cs metalation energy	-779.74 kJ/mol	—	—	SI Table Exact Reported	S33 · DFT calculation of binding energy and IGMH maps · Table S12
EP-Li metalation energy	-719.649 kJ/mol	—	—	SI Table Exact Reported	S33 · DFT calculation of binding energy and IGMH maps · Table S12

EP ligand model · Model

Gaussian 16; B3LYP-D3BJ/def2-svp optimisations; neutral and deprotonated models in gas phase and DMF solution

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
EP ligand pKa(1) in DMF	18.96	—	—	SI Table Exact Reported	S19 · Calculation results of pKa · Table S2
EP ligand pKa(2) in DMF	28.00	—	—	SI Table Exact Reported	S19 · Calculation results of pKa · Table S2
molecular water pKa in DMF	46.27	—	—	SI Table Exact Reported	S19 · Calculation results of pKa · Table S2