Spectroscopy — Conjugated Nonplanar Copper-Catecholate Conductive Metal-Organic Frameworks via Contorted Hexabenzocoronene Ligands for Electrical Conduction

15 measurement groups · 22 results

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

EPR spectroscopy

Electron paramagnetic resonance

c-HBC-12O-Cu black powder · Powder

Room-temperature Bruker A300; sweep width 3000 G, centre field 3300 G, modulation 4 G, microwave 9.85 GHz, power 18.83 mW.

Temperature: room temperature
Context: pristine framework powder
Measurement source: p006 / article p8984 · Results and Discussion · Figure S27

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
Copper-centred radical EPR g value	g = 2.11	—	—	Text Exact Reported	p006 / article p8984 · Results and Discussion · Figure S27

FT-IR reflection spectroscopy

Infrared spectroscopy

c-HBC-12O-Cu black powder · Powder

Bruker Alpha spectrometer, 400-4000 cm-1; compared MOF with ligand.

Context: pristine framework powder
Measurement source: p004 / article p8982 · Results and Discussion · Figures S16-S18

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source

Solid-state UV-vis-NIR spectroscopy with Tauc plot band-gap estimate

UV-visible and optical absorption spectroscopy

c-HBC-12O-Cu black powder · Powder

Optical band gaps estimated by Tauc plot from Figure S20.

Context: pristine framework powder
Measurement source: p006 / article p8984 · Results and Discussion · Figure S20

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
Optical band gap	1.48 eV	—	—	Text Exact Reported	p006 / article p8984 · Results and Discussion · Figure S20

Cu K-edge XANES/EXAFS

X-ray absorption spectroscopy

c-HBC-12O-Cu black powder · Powder

Transmission-mode XAFS at BSRF beamline 4B9A; Athena/Artemis fitting.

Atmosphere: argon and N2-filled ionization chambers
Context: pristine framework powder
Measurement source: S3 / p003 · Materials and Methods · Figure 4; Figure S22; Table S2

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
EXAFS Cu...C distance	R = 2.72 A; N = 4	—	—	SI Table Exact Reported	S20 / p020 · XAFS Spectra · Table S2
EXAFS Cu-O distance	R = 1.93 A; N = 4	—	—	SI Table Exact Reported	S20 / p020 · XAFS Spectra · Table S2

X-ray photoelectron spectroscopy; Cu 2p

X-ray photoelectron spectroscopy

c-HBC-12O-Cu black powder · Powder

High-resolution Cu 2p spectra used to assign Cu valence.

Context: pristine framework powder
Measurement source: p006 / article p8984 · Results and Discussion · Figure 4f

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
Cu 2p1/2 binding energy	~953.6 eV	—	~	Text Approximate	p006 / article p8984 · Results and Discussion · Figure 4f
Cu 2p3/2 Cu2+ binding energy	~933.6 eV	—	~	Text Approximate	p006 / article p8984 · Results and Discussion · Figure 4f
Cu+ trace peak binding energy	~931.7 eV	—	~	Text Approximate	p006 / article p8984 · Results and Discussion · Figure 4f

EPR spectroscopy

Electron paramagnetic resonance

c-HBC-6O-Cu black powder · Powder

Room-temperature Bruker A300; sweep width 3000 G, centre field 3300 G, modulation 4 G, microwave 9.85 GHz, power 18.83 mW.

Temperature: room temperature
Context: pristine framework powder
Measurement source: p006 / article p8984 · Results and Discussion · Figure S27

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
Copper-centred radical EPR g value	g = 2.09	—	—	Text Exact Reported	p006 / article p8984 · Results and Discussion · Figure S27

FT-IR reflection spectroscopy

Infrared spectroscopy

c-HBC-6O-Cu black powder · Powder

Bruker Alpha spectrometer, 400-4000 cm-1; compared MOF with ligand.

Context: pristine framework powder
Measurement source: p004 / article p8982 · Results and Discussion · Figures S16-S18

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
FTIR evidence of catechol coordination	OH stretch around 3300 cm-1 dramatically decreases and C-O-H bend at ~660 cm-1 nearly disappears in MOFs	—	—	Text Qualitative	p004 / article p8982 · Results and Discussion · Figures S16-S18

Solid-state UV-vis-NIR spectroscopy with Tauc plot band-gap estimate

UV-visible and optical absorption spectroscopy

c-HBC-6O-Cu black powder · Powder

Optical band gaps estimated by Tauc plot from Figure S20.

Context: pristine framework powder
Measurement source: p006 / article p8984 · Results and Discussion · Figure S20

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
Optical band gap	1.48 eV	—	—	Text Exact Reported	p006 / article p8984 · Results and Discussion · Figure S20

Cu K-edge XANES/EXAFS

X-ray absorption spectroscopy

c-HBC-6O-Cu black powder · Powder

Transmission-mode XAFS at BSRF beamline 4B9A; Athena/Artemis fitting.

Atmosphere: argon and N2-filled ionization chambers
Context: pristine framework powder
Measurement source: S3 / p003 · Materials and Methods · Figure 4; Figure S22; Table S2

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
EXAFS Cu...C distance	R = 2.64 A; N = 4	—	—	SI Table Exact Reported	S20 / p020 · XAFS Spectra · Table S2
EXAFS Cu-O distance	R = 1.88 A; N = 4	—	—	SI Table Exact Reported	S20 / p020 · XAFS Spectra · Table S2
Cu oxidation-state assignment by XANES	White-line peaks almost identical to CuO; Cu centres have same oxidation state as CuO	—	—	Text Qualitative	p006 / article p8984 · Results and Discussion · Figure 4a

X-ray photoelectron spectroscopy; Cu 2p

X-ray photoelectron spectroscopy

c-HBC-6O-Cu black powder · Powder

High-resolution Cu 2p spectra used to assign Cu valence.

Context: pristine framework powder
Measurement source: p006 / article p8984 · Results and Discussion · Figure 4d

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
Cu 2p1/2 binding energy	~954.2 eV	—	~	Text Approximate	p006 / article p8984 · Results and Discussion · Figure 4d
Cu 2p3/2 Cu2+ binding energy	~933.7 eV	—	~	Text Approximate	p006 / article p8984 · Results and Discussion · Figure 4d
Cu+ trace peak binding energy	~932.0 eV	—	~	Text Approximate	p006 / article p8984 · Results and Discussion · Figure 4d