cMOF Evidence Base
Computational Modelling — Electrically conductive [Fe4S4]-based organometallic polymers

Measurement evidence

Computational Modelling

Electrically conductive [Fe4S4]-based organometallic polymers · Kadota K., Chen T., Gormley E.L. et al. · Chemical Science · 2023 · 11410-11416

1 measurement group · 2 results

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

DFT electronic-structure calculations, PBE functional in FHI-aims

Density functional theory

DFT NHC-ligated [Fe4S4] model cluster · Model

Relaxed NHC-ligated (+2 e) and BDT-ligated (-2 e) [Fe4S4] clusters; total-energy convergence 1e-6 eV and force convergence 5e-3 eV/A; enforced net spin moment 0; SOMO cube visualisation and Mulliken analysis.

Geometry
model cluster
Context
computational comparison of NHC and thiol [Fe4S4] models
Measurement source
S4 · Computational Details · Fig. 3d and Fig. S15
PropertyReported valueNormalised valueUncertaintyOrigin and qualitySource
Fe Mulliken electron density in NHC model25.7 e—read from figure labelVisual Estimate
Approximate		4 · Electronic properties · Fig. 3d
Fe Mulliken electron density in thiol model25.6 e—read from figure labelVisual Estimate
Approximate		4 · Electronic properties · Fig. 3d