Spectroscopy — Multiple-Hydrogen-Bond Approach to Uncommon Pd(III) Oxidation State: A Pd-Br Chain with High Conductivity and Thermal Stability

3 measurement groups · 6 results

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

Polycrystalline compound 3 · Powder

Bruker EMX spectrometer with Oxford ESR 900 gas-flow cryostat; susceptibility calibrated using CuSO4.5H2O standard.

Temperature: 4-290
Geometry: polycrystalline sample
Context: pristine target material
Measurement source: SI p.S2 · Characterization and Instrumentation · Figure S4

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
ESR g parallel	g_parallel = 2.0016	2.0016	—	Text Exact Reported	main p.3, article p.6564 · ESR spectra · Figure S4
ESR g perpendicular	g_perp = 2.1248	2.1248	—	Text Exact Reported	main p.3, article p.6564 · ESR spectra · Figure S4
Curie-like magnetic impurity fraction	0.04% magnetic impurities below 60 K	0.0004 fraction	—	Text Exact Reported	main p.3, article p.6564 · ESR spectra · Figure S4

Copper-luster rod-like single crystals of compound 3 · Single Crystal

UV-Vis-NIR reflectivity spectra recorded on a specially designed spectrometer with 25 cm grating monochromator and optical microscope.

Temperature: 293
Context: pristine target crystal
Measurement source: SI p.S2 · Characterization and Instrumentation · Figure S5; Table S2

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
optical band gap / lowest charge-transfer energyMarked as a best value within this paper	0.45 eV	0.45 eV	—	Text Rounded Reported	main p.3, article p.6564 · Optical conductivity · Figure S5; Table S2
peak optical conductivity magnitude	about 6900 S cm-1 near 0.45 eV	6900 S cm-1	visual estimate from Figure S5 axis	Visual Estimate Approximate	SI p.S8 · Optical conductivity spectrum of 3 · Figure S5

Copper-luster rod-like single crystals of compound 3 · Single Crystal

Renishaw Raman spectrometer with He-Ne laser (632.8 nm); optical cryostat used below room temperature; spectra acquired from 10 to 300 K.

Temperature: 10-300
Context: pristine target crystal
Measurement source: main p.2, article p.6563 · Raman confirmation of electronic state · Figure 2b

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
Br-Pd-Br symmetric stretching signal near 130 cm-1	no signals observed around 130 cm-1 from 10 to 300 K	—	—	Text Qualitative	main p.2, article p.6563 · Raman confirmation of electronic state · Figure 2b