Spectroscopy — Electrically conductive [Fe4S4]-based organometallic polymers

5 measurement groups · 11 results

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

FT-IR spectroscopy with ATR

Infrared spectroscopy

[Fe4S4Cl2(Me-NHC)] (1) powder · Powder

IR spectra recorded under N2 on Bruker Alpha II compact IR.

Atmosphere: N2
Context: target polymer versus Me-BBI-I and control-I
Measurement source: 3 · Synthesis and structural characterizations · Fig. 2a and Fig. S7

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
New metal-bound NHC C=N stretching band range	1350-1500 cm-1	—	range upper bound 1500 cm-1	Text Range	3 · Synthesis and structural characterizations · Fig. 2a

Acid-digested 1H NMR and CHN elemental analysis

Nuclear magnetic resonance Bulk elemental and compositional analysis

[Fe4S4Cl2(Me-NHC)] (1) powder · Powder

NMR in 20% DCl/D2O in DMSO-d6 in air; CHN under N2.

Atmosphere: N2 for CHN; air during acid-digested NMR
Context: pristine target polymer
Measurement source: 2 · Synthesis and structural characterizations · Fig. S4

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
Calculated carbon content for [Fe4S4Cl2(Me-NHC)]	C, 22.63	—	—	Text Exact Reported	S7 · Synthesis of [Fe4S4Cl2(Me-NHC)] (1)
Found carbon content for [Fe4S4Cl2(Me-NHC)]	C, 21.22	—	—	Text Exact Reported	S7 · Synthesis of [Fe4S4Cl2(Me-NHC)] (1)
Found nitrogen content for [Fe4S4Cl2(Me-NHC)]	N, 6.70 (N label omitted in SI text after H)	—	—	Text Exact Reported	S7 · Synthesis of [Fe4S4Cl2(Me-NHC)] (1)

Diffuse-reflectance UV-vis-NIR spectroscopy and Tauc analysis

UV-visible and optical absorption spectroscopy

[Fe4S4Cl2(Me-NHC)] (1) powder · Powder

DR UV-vis-NIR spectrum under N2; solution-state UV-vis-NIR of (PPh4)2(Fe4S4Cl4) in DMF for comparison.

Atmosphere: N2
Geometry: powder diffuse reflectance
Context: pristine target polymer
Measurement source: 4 · Electronic properties · Fig. 3a

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
Optical band gap Eg from Tauc plotMarked as a best value within this paper	0.5 eV	—	—	Text Rounded Reported	4 · Electronic properties · Fig. 3a
LMCT absorption feature of 1	808 nm assigned as LMCT (Cl to Fe)	—	—	Text Exact Reported	4 · Electronic properties · Fig. 3a
Broad LMCT absorption feature of 1	600-640 nm assigned as LMCT (S to Fe)	—	range upper bound 640 nm	Text Range	4 · Electronic properties · Fig. 3a

Variable-temperature diffuse-reflectance FT-IR spectroscopy (DRIFTS)

Infrared spectroscopy

[Fe4S4Cl2(Me-NHC)] (1) powder · Powder

Nicolet 6700 FT-IR with Harrick Praying Mantis DRP and CHC; KBr-diluted sample; vacuum; 4000-650 cm-1, 2 cm-1 resolution, 32 scans; 173-373 K.

Temperature: 173-373
Atmosphere: vacuum
Geometry: KBr-diluted diffuse-reflectance sample
Context: pristine target polymer
Measurement source: S3 · Variable temperature diffuse-reflectance Fourier-transform infrared spectroscopy · Fig. S17

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
Temperature dependence of Me-NHC C-N stretching peakMarked as a best value within this paper	<1.0 x 10-2 cm-1 K-1	—	upper bound	Text Approximate	5 · Electronic properties · Fig. S17

Variable-temperature diffuse-reflectance UV-vis spectroscopy

UV-visible and optical absorption spectroscopy

[Fe4S4Cl2(Me-NHC)] (1) powder · Powder

Perkin Elmer Lambda 1050 UV/Vis/NIR with InGaAs integrating sphere and Harrick DRP/CHC; 2000-200 nm; sample diluted under N2 with dried MgSO4; measured under vacuum from 173 to 373 K.

Temperature: 173-373
Atmosphere: vacuum
Geometry: powder diluted in MgSO4 diffuse-reflectance cell
Context: pristine target polymer
Measurement source: S3 · Variable-temperature diffuse-reflectance UV-Vis spectroscopy · Fig. 4a and Fig. S16

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
Temperature where UV-vis intensity increase levels off	250 K	—	—	Text Rounded Reported	5 · Electronic properties · Fig. 4a
Maximum in VT UV-vis difference curve	5.34 eV (232 nm)	—	—	Text Exact Reported	5 · Electronic properties · Fig. S16
VT DR-UV-vis temperature range	173 to 373 K	—	range upper bound 373 K	Text Range	5 · Electronic properties · Fig. 4a