Computational Modelling — Two-dimensional d-π conjugated metal-organic framework based on hexahydroxytrinaphthylene

Measurement evidence

Computational Modelling

Two-dimensional d-π conjugated metal-organic framework based on hexahydroxytrinaphthylene · Meng Z., Mirica K.A. · Nano Research · 2021 · 369-375

1 measurement group · 4 results

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

B3LYP/6-31G fragment optimisation; Materials Studio CASTEP PBE-GGA; COMPASS II/FORCIET single-point energy surface

Density functional theory

computational Cu3(HHTN)2 structural models · Model

Fully eclipsed model optimised; 78 translated slipped-parallel structures evaluated; staggered structures modelled with P63/mmc.

Geometry: periodic crystal models
Context: model for pristine framework
Measurement source: 8-9 · S5 Structure Analysis by Computational Study and Powder X-ray Diffraction · Fig. S11-S17

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
optimised fully eclipsed cell a=b	a=b=29.45 Å	—	—	Text Exact Reported	9 · S5 Structure Analysis by Computational Study and Powder X-ray Diffraction · Fig. S16
optimised fully eclipsed cell c	c=3.29 Å	—	—	Text Exact Reported	9 · S5 Structure Analysis by Computational Study and Powder X-ray Diffraction · Fig. S16
slipped-parallel displacement along a axisMarked as a best value within this paper	1.4-1.5 Å	—	range 1.4-1.5 Å	Text Range	2 · 2.2 Structural characterization · Fig. 2c-d
slipped-parallel displacement along b axisMarked as a best value within this paper	0.7-0.8 Å	—	range 0.7-0.8 Å	Text Range	2 · 2.2 Structural characterization · Fig. 2c-d