Spectroscopy — Cu─X Bonds Regulated Conduction and Polarization Loss in Conductive Metal-Organic Framework Under Electromagnetic Field

12 measurement groups · 39 results

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

Electron paramagnetic resonance (EPR)

Electron paramagnetic resonance

As-synthesised Cu3(HHTP)2 powder · Powder

EPR spectra recorded at 77 K; ligand-based radicals and Cu2+ square-planar signatures discussed.

Temperature: 77
Atmosphere: liquid nitrogen cryostat
Context: pristine framework powder
Measurement source: 22 · Section 12 · Figure S18

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
EPR ligand-radical g-factor	2.005	—	—	Caption Rounded Reported	22 · Section 12 · Figure S18

Electron paramagnetic resonance (EPR)

Electron paramagnetic resonance

As-synthesised Cu3(HITP)2 powder · Powder

EPR spectra recorded at 77 K; ligand-based radicals and Cu2+ square-planar signatures discussed.

Temperature: 77
Atmosphere: liquid nitrogen cryostat
Context: pristine framework powder
Measurement source: 22 · Section 12 · Figure S18

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
EPR ligand-radical g-factor	2.02	—	—	Caption Rounded Reported	22 · Section 12 · Figure S18

Electron paramagnetic resonance (EPR)

Electron paramagnetic resonance

As-synthesised Cu3(THT)2 powder · Powder

EPR spectra recorded at 77 K; ligand-based radicals and Cu2+ square-planar signatures discussed.

Temperature: 77
Atmosphere: liquid nitrogen cryostat
Context: pristine framework powder
Measurement source: 22 · Section 12 · Figure S18

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
EPR ligand-radical g-factor	2.01	—	—	Caption Rounded Reported	22 · Section 12 · Figure S18

Cu K-edge XANES/EXAFS

X-ray absorption spectroscopy

As-synthesised Cu3(HHTP)2 powder · Powder

Cu K-edge XAFS at SSRF BL14W; R-space fitting and wavelet transform analyses.

Geometry: powder XAFS
Context: pristine framework powder
Measurement source: SI · Section 6 · Figures S10-S11; Table S2

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
EXAFS fitted Cu-X bond length R	1.93	—	—	SI Table Exact Reported	37 · Supplementary Tables · Table S2
EXAFS fitted Cu-X coordination number	3.92	—	—	SI Table Exact Reported	37 · Supplementary Tables · Table S2
EXAFS first-shell Cu-X peak	~1.44 A	—	—	Text Approximate	SI · Section 6 · Figure S10
EXAFS inner-potential correction Delta E0	-7.42	—	—	SI Table Exact Reported	37 · Supplementary Tables · Table S2
EXAFS fitting R-factor	0.0114	—	—	SI Table Exact Reported	37 · Supplementary Tables · Table S2
EXAFS Debye-Waller factor sigma2	5.3	—	—	SI Table Exact Reported	37 · Supplementary Tables · Table S2

Cu K-edge XANES/EXAFS

X-ray absorption spectroscopy

As-synthesised Cu3(HITP)2 powder · Powder

Cu K-edge XAFS at SSRF BL14W; R-space fitting and wavelet transform analyses.

Geometry: powder XAFS
Context: pristine framework powder
Measurement source: SI · Section 6 · Figures S10-S11; Table S2

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
EXAFS fitted Cu-X bond length R	1.98	—	—	SI Table Exact Reported	37 · Supplementary Tables · Table S2
EXAFS fitted Cu-X coordination number	3.8	—	—	SI Table Exact Reported	37 · Supplementary Tables · Table S2
EXAFS first-shell Cu-X peak	~1.44 A	—	—	Text Approximate	SI · Section 6 · Figure S10
EXAFS inner-potential correction Delta E0	-5.51	—	—	SI Table Exact Reported	37 · Supplementary Tables · Table S2
EXAFS fitting R-factor	0.00643	—	—	SI Table Exact Reported	37 · Supplementary Tables · Table S2
EXAFS Debye-Waller factor sigma2	5.3	—	—	SI Table Exact Reported	37 · Supplementary Tables · Table S2

Cu K-edge XANES/EXAFS

X-ray absorption spectroscopy

As-synthesised Cu3(THT)2 powder · Powder

Cu K-edge XAFS at SSRF BL14W; R-space fitting and wavelet transform analyses.

Geometry: powder XAFS
Context: pristine framework powder
Measurement source: SI · Section 6 · Figures S10-S11; Table S2

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
EXAFS fitted Cu-X bond length R	1.77	—	—	SI Table Exact Reported	37 · Supplementary Tables · Table S2
EXAFS fitted Cu-X coordination number	3.8	—	—	SI Table Exact Reported	37 · Supplementary Tables · Table S2
EXAFS first-shell Cu-X peak	~1.44 A	—	—	Text Approximate	SI · Section 6 · Figure S10
EXAFS inner-potential correction Delta E0	10.15	—	—	SI Table Exact Reported	37 · Supplementary Tables · Table S2
EXAFS fitting R-factor	0.0205	—	—	SI Table Exact Reported	37 · Supplementary Tables · Table S2
EXAFS Debye-Waller factor sigma2	15.26	—	—	SI Table Exact Reported	37 · Supplementary Tables · Table S2

Diffuse reflectance UV-vis / UV-vis-NIR Tauc analysis

UV-visible and optical absorption spectroscopy

As-synthesised Cu3(HHTP)2 powder · Powder

DR UV-Vis Tauc plots for LMCT and pi-pi* charge-transfer regions; SI includes normalised UV-vis-NIR spectra.

Geometry: powder diffuse reflectance
Context: pristine framework powder
Measurement source: 4-5 · Section 2.2 · Figure 3a; Figure S17

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
*pi-pi interlayer charge-transfer optical gap**Marked as a best value within this paper	2.05 eV	—	—	Text Rounded Reported	4 · Section 2.2 · Figure 3a
LMCT intralayer optical gap	0.64 eV	—	—	Text Rounded Reported	4 · Section 2.2 · Figure 3a

Diffuse reflectance UV-vis / UV-vis-NIR Tauc analysis

UV-visible and optical absorption spectroscopy

As-synthesised Cu3(HITP)2 powder · Powder

DR UV-Vis Tauc plots for LMCT and pi-pi* charge-transfer regions; SI includes normalised UV-vis-NIR spectra.

Geometry: powder diffuse reflectance
Context: pristine framework powder
Measurement source: 4-5 · Section 2.2 · Figure 3a; Figure S17

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
*pi-pi interlayer charge-transfer optical gap**	2.13 eV	—	—	Text Rounded Reported	4 · Section 2.2 · Figure 3a
LMCT intralayer optical gapMarked as a best value within this paper	0.54 eV	—	—	Text Rounded Reported	4 · Section 2.2 · Figure 3a

Diffuse reflectance UV-vis / UV-vis-NIR Tauc analysis

UV-visible and optical absorption spectroscopy

As-synthesised Cu3(THT)2 powder · Powder

DR UV-Vis Tauc plots for LMCT and pi-pi* charge-transfer regions; SI includes normalised UV-vis-NIR spectra.

Geometry: powder diffuse reflectance
Context: pristine framework powder
Measurement source: 4-5 · Section 2.2 · Figure 3a; Figure S17

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
*pi-pi interlayer charge-transfer optical gap**	2.45 eV	—	—	Text Rounded Reported	4 · Section 2.2 · Figure 3a
LMCT intralayer optical gap	0.57 eV	—	—	Text Rounded Reported	4 · Section 2.2 · Figure 3a

X-ray photoelectron spectroscopy (XPS)

X-ray photoelectron spectroscopy

As-synthesised Cu3(HHTP)2 powder · Powder

PHI QUANTERA II; C 1s, heteroatom core levels and Cu 2p spectra analysed.

Geometry: powder surface spectroscopy
Context: pristine framework powder
Measurement source: SI · Section 5 · Figures S8-S9; Table S1

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
Cu(II)/Cu(I) ratio from XPS	4.18	—	—	SI Table Exact Reported	36 · Supplementary Tables · Table S1
Cu(I) integrated XPS peak area	0.15	—	—	SI Table Exact Reported	36 · Supplementary Tables · Table S1
Cu(II) integrated XPS peak area	0.627	—	—	SI Table Exact Reported	36 · Supplementary Tables · Table S1
O 1s XPS peaks	C-O 531.4 eV and C=O 533.1 eV	—	—	Text Rounded Reported	SI · Section 5 · Figure S8

X-ray photoelectron spectroscopy (XPS)

X-ray photoelectron spectroscopy

As-synthesised Cu3(HITP)2 powder · Powder

PHI QUANTERA II; C 1s, heteroatom core levels and Cu 2p spectra analysed.

Geometry: powder surface spectroscopy
Context: pristine framework powder
Measurement source: SI · Section 5 · Figures S8-S9; Table S1

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
Cu(II)/Cu(I) ratio from XPSMarked as a best value within this paper	1.06	—	—	SI Table Exact Reported	36 · Supplementary Tables · Table S1
Cu(I) integrated XPS peak area	0.423	—	—	SI Table Exact Reported	36 · Supplementary Tables · Table S1
Cu(II) integrated XPS peak area	0.448	—	—	SI Table Exact Reported	36 · Supplementary Tables · Table S1
N-Cu XPS peak	N 1s coordination N (N-Cu) peak at 400.3 eV	—	—	Text Rounded Reported	SI · Section 5 · Figure S8

X-ray photoelectron spectroscopy (XPS)

X-ray photoelectron spectroscopy

As-synthesised Cu3(THT)2 powder · Powder

PHI QUANTERA II; C 1s, heteroatom core levels and Cu 2p spectra analysed.

Geometry: powder surface spectroscopy
Context: pristine framework powder
Measurement source: SI · Section 5 · Figures S8-S9; Table S1

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
Cu(II)/Cu(I) ratio from XPS	1.37	—	—	SI Table Exact Reported	36 · Supplementary Tables · Table S1
Cu(I) integrated XPS peak area	0.356	—	—	SI Table Exact Reported	36 · Supplementary Tables · Table S1
Cu(II) integrated XPS peak area	0.488	—	—	SI Table Exact Reported	36 · Supplementary Tables · Table S1
Cu-S and S-H XPS peaks	Cu-S doublet at 165.0 and 163.8 eV; partially uncoordinated S-H at 163.6 and 162.5 eV	—	—	Text Rounded Reported	SI · Section 5 · Figure S8