Spectroscopy — Triphenylene-Bridged Trinuclear Complexes of Cu: Models for Spin Interactions in Two-Dimensional Electrically Conductive Metal-Organic Frameworks

4 measurement groups · 17 results

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

complex 1 frozen methanol:toluene glass · Unknown

Bruker EMX spectrometer, 9.37 GHz; frozen 1:1 methanol:toluene glass; traces at 5, 20, and 50 K; EasySpin simulations.

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
complex 1 Cu hyperfine A parallel	A_parallel ~ 30 G	—	—	Text Approximate	S12 · Figure S9a
complex 1 Cu axial EPR g parallel	g_parallel = 2.25	—	—	Text Exact Reported	S12 · Figure S9a
complex 1 Cu axial EPR g perpendicular	g_perp = 2.05	—	—	Text Exact Reported	S12 · Figure S9a
complex 1 organic radical EPR g value	g = 2.00	—	—	Text Exact Reported	p004 / article p.10478 · Figure S9
complex 1 low-field peak attributed to S=1 state	2157 G, g = 3.10	—	—	Text Exact Reported	S12 · Figure S9a
complex 1 second low-field peak attributed to S=1 state	2480 G, g = 2.69	—	—	Text Exact Reported	S12 · Figure S9a

complex 2 frozen methanol:toluene glass · Unknown

Bruker EMX spectrometer, 9.37 GHz; frozen 1:1 methanol:toluene glass; 20 K trace fitted with EasySpin.

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
complex 2 hyperfine A parallel	A_parallel = 40 G	—	—	Text Exact Reported	p004 / article p.10478 · Figure S9
complex 2 hyperfine A perpendicular	A_perp = 413 G	—	—	Text Exact Reported	p004 / article p.10478 · Figure S9
complex 2 axial EPR g parallel	g_parallel = 2.25	—	—	Text Exact Reported	p004 / article p.10478 · Figure S9
complex 2 axial EPR g perpendicular	g_perp = 2.05	—	—	Text Exact Reported	p004 / article p.10478 · Figure S9

dark blue needle-shaped crystals of complex 1 · Single Crystal

Agilent 6410 Triple Quadrupole LC/MS; identity confirmation.

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
complex 1 ESI-MS [M+H]+	m/z 1285.3	—	—	Text Exact Reported	S1 · Figure S1a
complex 1 ESI-MS [M+K]+	m/z 1323.3	—	—	Text Exact Reported	S1 · Figure S1a
complex 1 ESI-MS [M+Na]+	m/z 1304.3	—	—	Text Exact Reported	S1 · Figure S1a
isolated crude yield of complex 1	32 mg, 73% yield	—	—	Text Exact Reported	S1

dark blue plate-shaped crystals of complex 2 · Single Crystal

Agilent 6410 Triple Quadrupole LC/MS; identity confirmation.

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
complex 2 ESI-MS [M-BF4]+	m/z 1277.5	—	—	Text Exact Reported	S2 · Figure S1c
complex 2 ESI-MS [M+H]+	m/z 1366.4	—	—	Text Exact Reported	S2 · Figure S1b
isolated crude yield of complex 2	26 mg, 56% yield	—	—	Text Exact Reported	S2