Computational Modelling — Electrically Conductive Photoluminescent Porphyrin Phosphonate Metal–Organic Frameworks

Measurement evidence

Computational Modelling

Electrically Conductive Photoluminescent Porphyrin Phosphonate Metal–Organic Frameworks · Zorlu Y., Wagner L., Tholen P. et al. · Advanced Optical Materials · 2022 · 2200213

1 measurement group · 4 results

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

Poreblazer v4.0 textural-property calculation

GTUB3 framework model without solvent molecules · Model

N2-accessible geometric surface area, pore size distribution and helium-accessible pore volume calculated for solvent-free GTUB3; unit cell replicated 1 x 3 x 1.

Geometry
periodic framework model without pore solvent
Context
solvent-free GTUB3 model
Measurement source
S7 · 4. Molecular simulations · Figure S6
PropertyReported valueNormalised valueUncertaintyOrigin and qualitySource
helium-accessible pore volume0.43 cm3 g-1Text
Exact Reported
3 · 2.2 Structure of GTUB3
computed pore width range maximum7 AText
Range
3 · 2.2 Structure of GTUB3 · Figure S6
computed pore width range minimum4 AText
Range
3 · 2.2 Structure of GTUB3 · Figure S6
N2-accessible geometric surface area622 m2 g-1Text
Exact Reported
3 · 2.2 Structure of GTUB3