Spectroscopy — Semiconducting properties of pyridyl appended linear dicarboxylate based coordination polymers: Theoretical prediction: Via DFT study

Measurement evidence

Spectroscopy

Semiconducting properties of pyridyl appended linear dicarboxylate based coordination polymers: Theoretical prediction: Via DFT study · Ahmed F., Ortega-Castro J., Frontera A. et al. · Dalton Transactions · 2021 · 270-278

1 measurement group · 3 results

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

Previously reported experimental band gaps determined using Tauc's equation.

Compound 1 DFT crystal model · Model

Band gaps are prior experimental values used to calibrate/compare DFT results via scissor operators.

Context: reported for pristine CPs from prior publications
Measurement source: main p.3, article p.272 · Electronic band gap measurement · Fig. 2

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
Compound 1 experimental Tauc band gap	3.51 eV	—	—	Text Exact Reported	main p.3, article p.272 · Electronic band gap measurement · Fig. 2
Compound 2 experimental Tauc band gap	4.20 eV	—	—	Text Exact Reported	main p.3, article p.272 · Electronic band gap measurement · Fig. 2
Compound 3 experimental Tauc band gapMarked as a best value within this paper	1.67 eV	—	—	Text Exact Reported	main p.3, article p.272 · Electronic band gap measurement · Fig. 2