Computational Modelling — Solid-state structural transformation doubly triggered by reaction temperature and time in 3D metal-organic frameworks: Great enhancement of stability and gas adsorption

Measurement evidence

Computational Modelling

Solid-state structural transformation doubly triggered by reaction temperature and time in 3D metal-organic frameworks: Great enhancement of stability and gas adsorption · Shen P., He W.-W., Du D.-Y. et al. · Chemical Science · 2014 · 1368-1374

1 measurement group · 2 results

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

DFT: PCM/B3LYP/[LANL2DZ(Zn)/6-31+g*(O,H,C)] with Gaussian 09

Density functional theory

IFMC-68/IFMC-69 intermediate transformation mixture · Single Crystal

Model reaction from Zn4O(CO2)6 SBU to [Zn4O(CO2)6]2H2O SBU at 438.15 K and standard pressure.

Temperature: 438.15
Atmosphere: standard atmosphere pressure
Geometry: molecular SBU model
Context: computational model of IFMC-68 to IFMC-69 transformation
Measurement source: p004-p005 / 1371-1372 · Results and discussion · Fig. S15

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
Calculated enthalpy for [Zn4O(CO2)6]2H2O SBU generation	-180.60 kcal mol-1	—	—	Text Exact Reported	p005 / 1372 · Results and discussion · Fig. S15
Calculated Gibbs free energy for [Zn4O(CO2)6]2H2O SBU generation	-51.94 kcal mol-1	—	—	Text Exact Reported	p005 / 1372 · Results and discussion · Fig. S15