Computational Modelling — CO2-Sensitive Porous Magnet: Antiferromagnet Creation from a Paramagnetic Charge-Transfer Layered Metal-Organic Framework

Measurement evidence

Computational Modelling

CO2-Sensitive Porous Magnet: Antiferromagnet Creation from a Paramagnetic Charge-Transfer Layered Metal-Organic Framework · Zhang J., Kosaka W., Liu Q. et al. · Journal of the American Chemical Society · 2023 · 26179-26189

1 measurement group · 5 results

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

DFT broken-symmetry calculations, B3LYP; Lanl08(f) for Ru and 6-31G* for other atoms; Gaussian09

Density functional theory

DFT site-A model with and without CO2 · Model

Gas-phase spin-unrestricted broken-symmetry calculations on site-A and site-B models with and without CO2; ferrimagnetic and ferromagnetic states compared by Yamaguchi equation.

Atmosphere: gas-phase computational model
Geometry: discrete molecular models from SCXRD coordinates
Context: model system
Measurement source: p009 · DFT Calculations · Table S4

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
Magnitude of CO2 effect on calculated J	about 5-7 cm-1 difference between with and without CO2 models	7 cm-1 upper range	about	Text Approximate	S29 · Calculated results · Table S4
DFT exchange coupling J, site A with CO2	-92.6 cm-1	—	—	SI Table Exact Reported	S29 · Calculated results · Table S4
DFT exchange coupling J, site A without CO2	-87.5 cm-1	—	—	SI Table Exact Reported	S29 · Calculated results · Table S4
DFT exchange coupling J, site B with CO2	-86.1 cm-1	—	—	SI Table Exact Reported	S29 · Calculated results · Table S4
DFT exchange coupling J, site B without CO2	-93.5 cm-1	—	—	SI Table Exact Reported	S29 · Calculated results · Table S4