Spectroscopy — Tuning the Structure-Property Relationships of Metallophthalocyanine-Based Two-Dimensional Conductive Metal-Organic Frameworks with Different Metal Linkages

19 measurement groups · 28 results

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

Electron paramagnetic resonance spectroscopy

Electron paramagnetic resonance

CuPc-O-Cu black powder · Powder

Bruker BioSpin standard cavity; 2-3 mg sample purged with N2 for 2 h and sealed under N2; liquid nitrogen temperature 77 K.

Temperature: 77
Atmosphere: N2
Context: pristine
Measurement source: SI p.5,39 · Section S11 EPR spectroscopy · Table S7; Figure S24

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
EPR g value	g = 2.1	—	—	Text Exact Reported	main p.6 · Results and Discussion · Figure S24

Electron paramagnetic resonance spectroscopy

Electron paramagnetic resonance

CuPc(OH)8 monomer powder · Powder

Bruker BioSpin standard cavity; 2-3 mg sample purged with N2 for 2 h and sealed under N2; liquid nitrogen temperature 77 K.

Temperature: 77
Atmosphere: N2
Context: pristine
Measurement source: SI p.5,39 · Section S11 EPR spectroscopy · Table S7; Figure S24

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
EPR g value	g = 2.05	—	—	Text Exact Reported	main p.6 · Results and Discussion · Figure S24

Electron paramagnetic resonance spectroscopy

Electron paramagnetic resonance

CuPc-O-Ni black powder · Powder

Bruker BioSpin standard cavity; 2-3 mg sample purged with N2 for 2 h and sealed under N2; liquid nitrogen temperature 77 K.

Temperature: 77
Atmosphere: N2
Context: pristine
Measurement source: SI p.5,39 · Section S11 EPR spectroscopy · Table S7; Figure S24

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
EPR g value	g = 2.05	—	—	Text Exact Reported	main p.6 · Results and Discussion · Figure S24

Electron paramagnetic resonance spectroscopy

Electron paramagnetic resonance

CuPc-O-Zn black powder · Powder

Bruker BioSpin standard cavity; 2-3 mg sample purged with N2 for 2 h and sealed under N2; liquid nitrogen temperature 77 K.

Temperature: 77
Atmosphere: N2
Context: pristine
Measurement source: SI p.5,39 · Section S11 EPR spectroscopy · Table S7; Figure S24

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
EPR g value	g = 2.05	—	—	Text Exact Reported	main p.6 · Results and Discussion · Figure S24

ATR FT-IR spectroscopy

Infrared spectroscopy

CuPc-O-Cu black powder · Powder

Thermo Scientific Nicolet iS50 FT-IR in ATR mode; spectra used to verify MOF linkage formation.

Context: pristine
Measurement source: SI p.35 · Section S7 FT-IR spectroscopy · Figure S21

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
C-O stretching redshift after MOF formation	1286 to 1270 cm-1	—	—	Text Exact Reported	main p.6 · Results and Discussion · Figure S21
new C=O stretching band after MOF formation	1695 cm-1	—	—	Text Exact Reported	main p.6 · Results and Discussion · Figure S21

ATR FT-IR spectroscopy

Infrared spectroscopy

CuPc-O-Ni black powder · Powder

Thermo Scientific Nicolet iS50 FT-IR in ATR mode; spectra used to verify MOF linkage formation.

Context: pristine
Measurement source: SI p.35 · Section S7 FT-IR spectroscopy · Figure S21

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
C-O stretching redshift after MOF formation	1286 to 1270 cm-1	—	—	Text Exact Reported	main p.6 · Results and Discussion · Figure S21
new C=O stretching band after MOF formation	1695 cm-1	—	—	Text Exact Reported	main p.6 · Results and Discussion · Figure S21

ATR FT-IR spectroscopy

Infrared spectroscopy

CuPc-O-Zn black powder · Powder

Thermo Scientific Nicolet iS50 FT-IR in ATR mode; spectra used to verify MOF linkage formation.

Context: pristine
Measurement source: SI p.35 · Section S7 FT-IR spectroscopy · Figure S21

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
C-O stretching redshift after MOF formation	1286 to 1270 cm-1	—	—	Text Exact Reported	main p.6 · Results and Discussion · Figure S21
new C=O stretching band after MOF formation	1695 cm-1	—	—	Text Exact Reported	main p.6 · Results and Discussion · Figure S21
broad axial-water band	around ~3200 cm-1	—	—	Text Approximate	main p.6 · Results and Discussion · Figure S21

Reflection electron energy loss spectroscopy

CuPc-O-Cu black powder · Powder

Thermo Scientific Nexsa XPS; samples sputtered clean with argon cluster ions; 250 eV electron gun; Au reference calibration.

Context: pristine
Measurement source: SI p.41 · Section S13 REELS measurements · Figure S26

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
REELS band gapMarked as a best value within this paper	1.07 eV	—	—	Text Exact Reported	main p.7 · Results and Discussion · Figure S26

Reflection electron energy loss spectroscopy

CuPc-O-Ni black powder · Powder

Thermo Scientific Nexsa XPS; samples sputtered clean with argon cluster ions; 250 eV electron gun; Au reference calibration.

Context: pristine
Measurement source: SI p.41 · Section S13 REELS measurements · Figure S26

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
REELS band gap	1.12 eV	—	—	Text Exact Reported	main p.7 · Results and Discussion · Figure S26

Reflection electron energy loss spectroscopy

CuPc-O-Zn black powder · Powder

Thermo Scientific Nexsa XPS; samples sputtered clean with argon cluster ions; 250 eV electron gun; Au reference calibration.

Context: pristine
Measurement source: SI p.41 · Section S13 REELS measurements · Figure S26

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
REELS band gap	1.18 eV	—	—	Text Exact Reported	main p.7 · Results and Discussion · Figure S26

Ultraviolet photoelectron spectroscopy

CuPc-O-Cu black powder · Powder

Thermo Scientific Nexsa XPS with He I/He II UPS; -10 V bias for secondary electron cut-off; Au Fermi calibration.

Context: pristine
Measurement source: SI p.42 · Section S14 UPS · Figure S27; Figure 3d-f

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
highest occupied state below Fermi level	0.42 eV below EF	—	—	Text Exact Reported	main p.7 · Results and Discussion · Figure 3d-f
p-type semiconducting feature	shallow HOS below EF indicates p-type semiconducting features	—	—	Text Qualitative	main p.7 · Results and Discussion · Figure 3d-f

Ultraviolet photoelectron spectroscopy

CuPc-O-Ni black powder · Powder

Thermo Scientific Nexsa XPS with He I/He II UPS; -10 V bias for secondary electron cut-off; Au Fermi calibration.

Context: pristine
Measurement source: SI p.42 · Section S14 UPS · Figure S27; Figure 3d-f

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
highest occupied state below Fermi level	0.41 eV below EF	—	—	Text Exact Reported	main p.7 · Results and Discussion · Figure 3d-f
p-type semiconducting feature	shallow HOS below EF indicates p-type semiconducting features	—	—	Text Qualitative	main p.7 · Results and Discussion · Figure 3d-f

Ultraviolet photoelectron spectroscopy

CuPc-O-Zn black powder · Powder

Thermo Scientific Nexsa XPS with He I/He II UPS; -10 V bias for secondary electron cut-off; Au Fermi calibration.

Context: pristine
Measurement source: SI p.42 · Section S14 UPS · Figure S27; Figure 3d-f

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
highest occupied state below Fermi level	0.53 eV below EF	—	—	Text Exact Reported	main p.7 · Results and Discussion · Figure 3d-f
p-type semiconducting feature	shallow HOS below EF indicates p-type semiconducting features	—	—	Text Qualitative	main p.7 · Results and Discussion · Figure 3d-f

Diffuse-reflectance UV-vis-NIR with Tauc analysis

UV-visible and optical absorption spectroscopy

CuPc-O-Cu black powder · Powder

MOF in H2O drop-cast on quartz slide; 200-1600 nm spectra; Tauc plot used for optical band gap.

Context: pristine
Measurement source: SI p.4,40 · Section S12 Diffuse reflectance UV-vis-NIR spectra · Figure S25; Figure 3

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
optical band gap from Tauc plotMarked as a best value within this paper	1.14 eV	—	—	Text Exact Reported	main p.7 · Results and Discussion · Figure 3a-c

Diffuse-reflectance UV-vis-NIR with Tauc analysis

UV-visible and optical absorption spectroscopy

CuPc-O-Ni black powder · Powder

MOF in H2O drop-cast on quartz slide; 200-1600 nm spectra; Tauc plot used for optical band gap.

Context: pristine
Measurement source: SI p.4,40 · Section S12 Diffuse reflectance UV-vis-NIR spectra · Figure S25; Figure 3

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
optical band gap from Tauc plot	1.19 eV	—	—	Text Exact Reported	main p.7 · Results and Discussion · Figure 3a-c

Diffuse-reflectance UV-vis-NIR with Tauc analysis

UV-visible and optical absorption spectroscopy

CuPc-O-Zn black powder · Powder

MOF in H2O drop-cast on quartz slide; 200-1600 nm spectra; Tauc plot used for optical band gap.

Context: pristine
Measurement source: SI p.4,40 · Section S12 Diffuse reflectance UV-vis-NIR spectra · Figure S25; Figure 3

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
optical band gap from Tauc plot	1.27 eV	—	—	Text Exact Reported	main p.7 · Results and Discussion · Figure 3a-c

X-ray photoelectron spectroscopy

CuPc-O-Cu black powder · Powder

Kratos AXIS Supra, monochromatic Al Kalpha, 200 um beam, ultrahigh vacuum; high-resolution spectra analysed for oxidation state and linkage chemistry.

Context: pristine
Measurement source: SI p.31-33 · Section S5 XPS study · Figure S18

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
Cu linkage mixed valence Cu+/Cu2+ binding-energy assignment	932.1 eV; deconvoluted Cu 2p peaks at 932.1 and 935.0 eV; Cu+/Cu2+ about 1:4	—	—	Text Exact Reported	main p.5 · Results and Discussion · Figure S18

X-ray photoelectron spectroscopy

CuPc-O-Ni black powder · Powder

Kratos AXIS Supra, monochromatic Al Kalpha, 200 um beam, ultrahigh vacuum; high-resolution spectra analysed for oxidation state and linkage chemistry.

Context: pristine
Measurement source: SI p.31-33 · Section S5 XPS study · Figure S17

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
CuPc core Cu 2p3/2 peak	single dominant peak at 935.0 eV	—	—	Text Exact Reported	main p.5 · Results and Discussion · Figures S17-S19
Ni 2p3/2 binding-energy assignment	855.7 eV; Ni 2p1/2 at 873.1 eV; satellite peaks 880.5 and 861.5 eV	—	—	Text Exact Reported	main p.5 · Results and Discussion · Figure S17

X-ray photoelectron spectroscopy

CuPc-O-Zn black powder · Powder

Kratos AXIS Supra, monochromatic Al Kalpha, 200 um beam, ultrahigh vacuum; high-resolution spectra analysed for oxidation state and linkage chemistry.

Context: pristine
Measurement source: SI p.31-33 · Section S5 XPS study · Figure S19

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
CuPc core Cu 2p3/2 peak	single dominant peak at 935.0 eV	—	—	Text Exact Reported	main p.5 · Results and Discussion · Figures S17-S19
Zn 2p3/2 binding-energy assignment	1022.6 eV; dominant Cu 2p3/2 at 935.0 eV for CuPc core	—	—	Text Exact Reported	main p.5 · Results and Discussion · Figure S19