Computational Modelling — Defects as Color Centers: The Apparent Color of Metal-Organic Frameworks Containing Cu2+-Based Paddle-Wheel Units

4 measurement groups · 11 results

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

Cu2+/Cu+ D4h defect paddle-wheel model · Model

Cu2+/Cu+ D4h defect model; line spectra broadened with 0.1 eV width.

Geometry: molecular paddle-wheel model
Context: reduced-Cu defect model
Measurement source: 4 · Experimental Section, Symmetry Discussion · Figure 3

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
Cu2+/Cu+ D4h local excitation energy	1.8 eV with very weak intensity	—	—	Text Exact Reported	4 · Experimental Section, Symmetry Discussion · Figure 3

defect-free Cu2+/Cu2+ D4h paddle-wheel model · Model

Defect-free Cu2+ local and Cu2+/Cu2+ D4h paddle-wheel models; line spectra broadened with 0.1 eV width.

Geometry: molecular paddle-wheel model
Context: defect-free model systems
Measurement source: 3 · Experimental Section, Quantum Chemical Calculations · Figure 3

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
CASSCF line spectrum broadening width	0.1 eV	—	—	Caption Exact Reported	3 · Figure caption · Figure 3
typical CASSCF energy error versus higher-level methods	in the order of only 0.2 eV	—	—	Text Approximate	4 · Experimental Section, Quantum Chemical Calculations
defect-free model excitation energy	1.6 eV	—	—	Text Exact Reported	4 · Experimental Section, Symmetry Discussion
1Eu splitting in distorted model	5 meV	0.005 eV	—	Text Exact Reported	4 · Experimental Section, Symmetry Discussion
defect-free excitation intensity magnification	magnified by a factor 100	—	—	Caption Exact Reported	3 · Figure caption · Figure 3
prior TD-DFT Cu d-d absorption peak	in the range of 2 eV	—	—	Text Approximate	4 · Experimental Section, Quantum Chemical Calculations

Cu2+/Cu+ distorted missing-linker model · Model

Cu2+/Cu+ missing-linker model with manually shortened Cu-O distances and relaxed structure; line spectra broadened with 0.1 eV width.

Geometry: molecular paddle-wheel model
Context: distorted reduced-Cu defect model
Measurement source: 4 · Experimental Section, Symmetry Discussion · Figure 5

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
high-energy distorted-defect excitation peak	approximately 3.35 eV, intensity approximately 0.40 a.u.	—	—	Figure Axis Approximate	3 · Figure · Figure 3
low-energy distorted-defect excitation peak	approximately 1.1 eV, intensity approximately 0.10 a.u.	—	—	Figure Axis Approximate	3 · Figure · Figure 3

Cu2+/Cu+ symmetric missing-linker model · Model

Cu2+/Cu+ model with one linker removed and fixed/symmetric structure; line spectra broadened with 0.1 eV width.

Geometry: molecular paddle-wheel model
Context: missing-linker reduced-Cu defect model
Measurement source: 4 · Experimental Section, Symmetry Discussion · Figure 3

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
defect-induced optical absorption increaseMarked as a best value within this paper	more than 2 orders of magnitude	—	lower bound	Text Approximate	2 · Results and Discussions · Figure 3
dominant missing-linker defect excitation peak	approximately 2.25 eV, intensity approximately 1.2 a.u.	—	—	Figure Axis Approximate	3 · Figure · Figure 3