Computational Modelling — Imparting Functionality and Enhanced Surface Area to a 2D Electrically Conductive MOF via Macrocyclic Linker

2 measurement groups · 4 results

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

Ni-metalated Cu-HHTC · Powder

wB97XD/def2-svp with SMD implicit isopropanol; high-spin Ni and Co systems; vibration analysis used for free-energy data.

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
Co metalation energy	-47.9 kJ/mol	—	—	SI Table Exact Reported	SI p.S20 · Computational Calculations · Table S4
Ni metalation energy	-188.4 kJ/mol	—	—	SI Table Exact Reported	SI p.S20 · Computational Calculations · Table S4

Pristine Cu-HHTC synthesised at 50 C for 8 h · Powder

Calculated theoretical surface area and density for Cu-HHTC.

Geometry: Structural model
Context: Pristine Cu-HHTC framework model.
Measurement source: SI p.S15 · BET Surface Area and Pore Size Measurements · Table S3

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
Calculated density	0.801993 g/cm3	—	—	SI Table Exact Reported	SI p.S15 · BET Surface Area and Pore Size Measurements · Table S3
Calculated theoretical accessible surface area	1405 m2/g	—	—	SI Table Exact Reported	SI p.S15 · BET Surface Area and Pore Size Measurements · Table S3