Spectroscopy — Charge-Transfer-Induced Electrical Conductivity in a Tetrathiafulvalene-Based Metal-Organic Framework

11 measurement groups · 38 results

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

FTIR peak deconvolution, C=N stretching region

Infrared spectroscopy

1: (TCNE)0.38@Zn2TTFTB · Powder

Solid sample ATR-FTIR in air at room temperature, 700-4000 cm^-1, 0.4 cm^-1 resolution, 20 scans; deconvolution using lmfit and rampy.

Temperature: 298
Atmosphere: air
Geometry: Ge attenuated total reflectance unit
Context: guest_loaded
Measurement source: p006 / 2537 · Results and Discussion · Figure 4; Table 1

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
TCNE-/TCNE0 fitted area ratio, sample 1Marked as a best value within this paper	1.92	—	—	Table Exact Reported	p006 / 2537 · Results and Discussion · Table 1
TCNE0 fitted peak integral area, sample 1	14.66	—	—	Table Exact Reported	p007 / 2538 · Results and Discussion · Table 1
TCNE- fitted peak integral area, sample 1	28.21	—	—	Table Exact Reported	p007 / 2538 · Results and Discussion · Table 1
Assigned neutral TCNE0 C=N deconvolution peak	2227 cm^-1	—	—	Text Rounded Reported	p005 / 2536 · Results and Discussion · Figure 4
Assigned neutral TCNE0 C=N deconvolution peak	2245 cm^-1	—	—	Text Rounded Reported	p005 / 2536 · Results and Discussion · Figure 4
Assigned TCNE- C=N deconvolution peak	2178 cm^-1	—	—	Text Rounded Reported	p005 / 2536 · Results and Discussion · Figure 4
Assigned TCNE- C=N deconvolution peak	2197 cm^-1	—	—	Text Rounded Reported	p005 / 2536 · Results and Discussion · Figure 4
Assigned TCNE- C=N deconvolution peak	2214 cm^-1	—	—	Text Rounded Reported	p005 / 2536 · Results and Discussion · Figure 4

FTIR peak deconvolution, C=N stretching region

Infrared spectroscopy

10: (TCNE)0.60@Cd2TTFTB · Powder

Solid sample ATR-FTIR in air at room temperature, 700-4000 cm^-1, 0.4 cm^-1 resolution, 20 scans; deconvolution using lmfit and rampy.

Temperature: 298
Atmosphere: air
Geometry: Ge attenuated total reflectance unit
Context: guest_loaded
Measurement source: p007 / 2538 · Results and Discussion · Figure 5; Table 1

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
TCNE-/TCNE0 fitted area ratio, sample 10	0.83	—	—	Table Exact Reported	p007 / 2538 · Results and Discussion · Table 1
TCNE0 fitted peak integral area, sample 10	20.83	—	—	Table Exact Reported	p007 / 2538 · Results and Discussion · Table 1
TCNE- fitted peak integral area, sample 10	17.38	—	—	Table Exact Reported	p007 / 2538 · Results and Discussion · Table 1

FTIR peak deconvolution, C=N stretching region

Infrared spectroscopy

2: (TCNE)0.81@Zn2TTFTB · Powder

Solid sample ATR-FTIR in air at room temperature, 700-4000 cm^-1, 0.4 cm^-1 resolution, 20 scans; deconvolution using lmfit and rampy.

Temperature: 298
Atmosphere: air
Geometry: Ge attenuated total reflectance unit
Context: guest_loaded
Measurement source: p006 / 2537 · Results and Discussion · Figure 4; Table 1

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
TCNE-/TCNE0 fitted area ratio, sample 2	1.36	—	—	Table Exact Reported	p006 / 2537 · Results and Discussion · Table 1
TCNE0 fitted peak integral area, sample 2	17.99	—	—	Table Exact Reported	p007 / 2538 · Results and Discussion · Table 1
TCNE- fitted peak integral area, sample 2	24.49	—	—	Table Exact Reported	p007 / 2538 · Results and Discussion · Table 1

FTIR peak deconvolution, C=N stretching region

Infrared spectroscopy

3: (TCNE)0.46@Zn2TTFTB · Powder

Solid sample ATR-FTIR in air at room temperature, 700-4000 cm^-1, 0.4 cm^-1 resolution, 20 scans; deconvolution using lmfit and rampy.

Temperature: 298
Atmosphere: air
Geometry: Ge attenuated total reflectance unit
Context: guest_loaded
Measurement source: p006 / 2537 · Results and Discussion · Figure 4; Table 1

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
TCNE-/TCNE0 fitted area ratio, sample 3	1.44	—	—	Table Exact Reported	p005 / 2536 · Results and Discussion · Table 1
TCNE0 fitted peak integral area, sample 3	18.91	—	—	Table Exact Reported	p007 / 2538 · Results and Discussion · Table 1
TCNE- fitted peak integral area, sample 3	27.22	—	—	Table Exact Reported	p007 / 2538 · Results and Discussion · Table 1

FTIR peak deconvolution, C=N stretching region

Infrared spectroscopy

4: (TCNE)0.86@Zn2TTFTB · Powder

Solid sample ATR-FTIR in air at room temperature, 700-4000 cm^-1, 0.4 cm^-1 resolution, 20 scans; deconvolution using lmfit and rampy.

Temperature: 298
Atmosphere: air
Geometry: Ge attenuated total reflectance unit
Context: guest_loaded
Measurement source: p006 / 2537 · Results and Discussion · Figure 4; Table 1

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
TCNE-/TCNE0 fitted area ratio, sample 4	1.13	—	—	Table Exact Reported	p007 / 2538 · Results and Discussion · Table 1
TCNE0 fitted peak integral area, sample 4	18.95	—	—	Table Exact Reported	p007 / 2538 · Results and Discussion · Table 1
TCNE- fitted peak integral area, sample 4	21.44	—	—	Table Exact Reported	p007 / 2538 · Results and Discussion · Table 1

FTIR peak deconvolution, C=N stretching region

Infrared spectroscopy

5: (TCNE)0.50@Zn2TTFTB · Powder

Solid sample ATR-FTIR in air at room temperature, 700-4000 cm^-1, 0.4 cm^-1 resolution, 20 scans; deconvolution using lmfit and rampy.

Temperature: 298
Atmosphere: air
Geometry: Ge attenuated total reflectance unit
Context: guest_loaded
Measurement source: p006 / 2537 · Results and Discussion · Figure 4; Table 1

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
TCNE-/TCNE0 fitted area ratio, sample 5	1.19	—	—	Table Exact Reported	p005 / 2536 · Results and Discussion · Table 1
TCNE0 fitted peak integral area, sample 5	19.99	—	—	Table Exact Reported	p007 / 2538 · Results and Discussion · Table 1
TCNE- fitted peak integral area, sample 5	23.77	—	—	Table Exact Reported	p007 / 2538 · Results and Discussion · Table 1

FTIR peak deconvolution, C=N stretching region

Infrared spectroscopy

6: (TCNE)0.82@Zn2TTFTB · Powder

Solid sample ATR-FTIR in air at room temperature, 700-4000 cm^-1, 0.4 cm^-1 resolution, 20 scans; deconvolution using lmfit and rampy.

Temperature: 298
Atmosphere: air
Geometry: Ge attenuated total reflectance unit
Context: guest_loaded
Measurement source: p006 / 2537 · Results and Discussion · Figure 4; Table 1

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
TCNE-/TCNE0 fitted area ratio, sample 6	1.09	—	—	Table Exact Reported	p007 / 2538 · Results and Discussion · Table 1
TCNE0 fitted peak integral area, sample 6	18.79	—	—	Table Exact Reported	p007 / 2538 · Results and Discussion · Table 1
TCNE- fitted peak integral area, sample 6	20.39	—	—	Table Exact Reported	p007 / 2538 · Results and Discussion · Table 1

FTIR peak deconvolution, C=N stretching region

Infrared spectroscopy

7: (TCNE)0.47@Cd2TTFTB · Powder

Solid sample ATR-FTIR in air at room temperature, 700-4000 cm^-1, 0.4 cm^-1 resolution, 20 scans; deconvolution using lmfit and rampy.

Temperature: 298
Atmosphere: air
Geometry: Ge attenuated total reflectance unit
Context: guest_loaded
Measurement source: p007 / 2538 · Results and Discussion · Figure 5; Table 1

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
TCNE-/TCNE0 fitted area ratio, sample 7	1.02	—	—	Table Exact Reported	p007 / 2538 · Results and Discussion · Table 1
TCNE0 fitted peak integral area, sample 7	20.88	—	—	Table Exact Reported	p007 / 2538 · Results and Discussion · Table 1
TCNE- fitted peak integral area, sample 7	21.39	—	—	Table Exact Reported	p007 / 2538 · Results and Discussion · Table 1

FTIR peak deconvolution, C=N stretching region

Infrared spectroscopy

8: (TCNE)0.58@Cd2TTFTB · Powder

Solid sample ATR-FTIR in air at room temperature, 700-4000 cm^-1, 0.4 cm^-1 resolution, 20 scans; deconvolution using lmfit and rampy.

Temperature: 298
Atmosphere: air
Geometry: Ge attenuated total reflectance unit
Context: guest_loaded
Measurement source: p007 / 2538 · Results and Discussion · Figure 5; Table 1

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
TCNE-/TCNE0 fitted area ratio, sample 8	0.94	—	—	Table Exact Reported	p007 / 2538 · Results and Discussion · Table 1
TCNE0 fitted peak integral area, sample 8	20.54	—	—	Table Exact Reported	p007 / 2538 · Results and Discussion · Table 1
TCNE- fitted peak integral area, sample 8	19.32	—	—	Table Exact Reported	p007 / 2538 · Results and Discussion · Table 1

FTIR peak deconvolution, C=N stretching region

Infrared spectroscopy

9: (TCNE)0.47@Cd2TTFTB · Powder

Solid sample ATR-FTIR in air at room temperature, 700-4000 cm^-1, 0.4 cm^-1 resolution, 20 scans; deconvolution using lmfit and rampy.

Temperature: 298
Atmosphere: air
Geometry: Ge attenuated total reflectance unit
Context: guest_loaded
Measurement source: p007 / 2538 · Results and Discussion · Figure 5; Table 1

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
TCNE-/TCNE0 fitted area ratio, sample 9	1.30	—	—	Table Exact Reported	p007 / 2538 · Results and Discussion · Table 1
TCNE0 fitted peak integral area, sample 9	18.10	—	—	Table Exact Reported	p007 / 2538 · Results and Discussion · Table 1
TCNE- fitted peak integral area, sample 9	23.44	—	—	Table Exact Reported	p007 / 2538 · Results and Discussion · Table 1

Raman spectroscopy

(TCNE)xZn2TTFTB series, samples 1-6 · Powder

inVia Reflex Raman microscope with Leica DM2700M 50x microscope; Renishaw spectrometer; 532 nm laser; samples flame-sealed in borosilicate capillaries in glovebox.

Atmosphere: sealed after glovebox preparation
Geometry: Borosilicate capillary
Context: guest_loaded
Measurement source: p009 / 2540 · Experimental Section - Raman Spectroscopy · Figure S27 cited

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
Pristine M2TTFTB Raman peak assignments	1606, 1570, 1550, 1489, 1413, and 516 cm^-1	—	—	Text Rounded Reported	p005 / 2536 · Results and Discussion · Figure S27 cited
Raman TTF-core band shift after TCNE loading in Zn series	1570 and 1550 cm^-1 shift to 1534 and 1509 cm^-1	—	—	Text Rounded Reported	p005 / 2536 · Results and Discussion · Figure S27 cited
TTFTB+ internal C=C stretch splitting after TCNE infiltration	1413 cm^-1 splits into 1438 and 1393 cm^-1	—	—	Text Rounded Reported	p005 / 2536 · Results and Discussion · Figure S27 cited