Spectroscopy — The Advent of Electrically Conducting Double-Helical Metal-Organic Frameworks Featuring Butterfly-Shaped Electron-Rich π-Extended Tetrathiafulvalene Ligands

6 measurement groups · 16 results

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

Diffuse reflectance spectroscopy (DRS) and Tauc analysis

UV-visible and optical absorption spectroscopy

1, activated pristine dhMOF · Powder

Optical absorption/band gap analysis for pristine 1; SI: Shimadzu UV-2600 with integrated sphere, 200-1100 nm range; optical band gaps from Tauc plots

Context: pristine framework optical gap
Measurement source: S-2 · General Materials and Methods · Figure 5

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
Pristine 1 optical band gap from DRS peak	2.2 eV	—	—	Text Exact Reported	4 · Optical Spectra and Band Gaps · Figure 5b
Pristine 1 longest-wavelength DRS absorption peak	480 nm	—	—	Text Exact Reported	4 · Optical Spectra and Band Gaps · Figure 5b
Pristine 1 direct Tauc band gap	Eg = 2.3 eV	—	—	Figure Axis Rounded Reported	4 · Optical Spectra and Band Gaps · Figure 5c
Pristine 1 indirect Tauc band gap	Eg = 2.1 eV	—	—	Figure Axis Rounded Reported	4 · Optical Spectra and Band Gaps · Figure 5d

Diffuse reflectance spectroscopy (DRS) and Tauc analysis

UV-visible and optical absorption spectroscopy

1a, iodine-treated washed evacuated dhMOF · Powder

Optical absorption/band gap analysis for iodine-treated 1a; SI: Shimadzu UV-2600 with integrated sphere, 200-1100 nm range; optical band gaps from Tauc plots

Context: iodine-treated partially oxidised framework optical gap
Measurement source: S-2 · General Materials and Methods · Figure 5

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
Band-gap narrowing of 1a relative to 1	~0.5 eV narrower than neutral 1	—	—	Text Approximate	4 · Optical Spectra and Band Gaps · Figure 5c,d
Iodine-treated 1a optical band gap from DRS peak	1.7 eV	—	—	Text Exact Reported	4 · Optical Spectra and Band Gaps · Figure 5b
Iodine-treated 1a longest-wavelength DRS absorption peak	630 nm	—	—	Text Exact Reported	4 · Optical Spectra and Band Gaps · Figure 5b
Iodine-treated 1a direct Tauc band gap	Eg = 1.8 eV	—	—	Figure Axis Rounded Reported	4 · Optical Spectra and Band Gaps · Figure 5c
Iodine-treated 1a indirect Tauc band gap	Eg = 1.5 eV	—	—	Figure Axis Rounded Reported	4 · Optical Spectra and Band Gaps · Figure 5d

Solid-state electron paramagnetic resonance (EPR)

Electron paramagnetic resonance

1, activated pristine dhMOF · Powder

Solid-state EPR of pristine 1; SI: Bruker EMX EPR X-band spectrometer at room temperature

Temperature: room temperature
Context: pristine framework radical content
Measurement source: S-2 · General Materials and Methods · Figure 4a

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
Pristine 1 EPR signal	negligible signal	—	—	Text Qualitative	3-4 · EPR and XPS Analyses · Figure 4a

Solid-state electron paramagnetic resonance (EPR)

Electron paramagnetic resonance

1a, iodine-treated washed evacuated dhMOF · Powder

Solid-state EPR of iodine-treated 1a; SI: Bruker EMX EPR X-band spectrometer at room temperature

Temperature: room temperature
Context: iodine-treated radical-cation content
Measurement source: S-2 · General Materials and Methods · Figure 4a

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
Iodine-treated 1a EPR g value	g ~ 2.005	—	—	Text Approximate	3-4 · EPR and XPS Analyses · Figure 4a

UV-vis absorption spectroscopy

UV-visible and optical absorption spectroscopy

Free ExTTFTB ligand · Model

Free ExTTFTB ligand in DMF; SI: Shimadzu UV-2600 with integrated sphere, 200-1100 nm range; optical band gaps from Tauc plots

Geometry: solution spectroscopy
Context: free ligand model
Measurement source: S-2 · General Materials and Methods · Figure 5

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
Free ExTTFTB optical band gap from absorption onset	2.6 eV	—	—	Text Exact Reported	4 · Optical Spectra and Band Gaps · Figure 5a
Free ExTTFTB longest-wavelength absorption peak	445 nm	—	—	Text Exact Reported	4 · Optical Spectra and Band Gaps · Figure 5a

X-ray photoelectron spectroscopy (XPS), survey and high-resolution I 3d

X-ray photoelectron spectroscopy

1a, iodine-treated washed evacuated dhMOF · Powder

XPS comparison of iodine-treated 1a with pristine 1 for iodide counterions; SI: Versa Probe III Scanning ESCA microprobe

Context: iodine-treated framework compared with pristine framework
Measurement source: S-2 · General Materials and Methods · Figure 4b

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
I 3d3/2 XPS binding energy in 1a	628.9 eV	—	—	Text Exact Reported	4 · EPR and XPS Analyses · Figure 4b
I 3d5/2 XPS binding energy in 1a	617.6 eV	—	—	Text Exact Reported	4 · EPR and XPS Analyses · Figure 4b
Iodine XPS peak in pristine 1	no I peak displayed by 1	—	—	Text Qualitative	4 · EPR and XPS Analyses · Figure 4b