Spectroscopy — Conjugated Metal-Organic Macrocycles: Synthesis, Characterization, and Electrical Conductivity

4 measurement groups · 15 results

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

CuTOTP-OC4 bulk powder/pellet sample · Powder

EXAFS fitting using LARCH/FEFF for CuTOTP-OC4 and Cu(acac)2 reference.

Measurement source: SI S12 · X-ray absorption spectroscopy · Table S2; Fig. S13

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
coordination number	2.93 +/- 0.37	—	0.37	SI Table Exact Reported	SI S16 · Supplementary tables · Table S2
Cu-O bond length RMarked as a best value within this paper	1.94 +/- 0.01	—	0.01	SI Table Exact Reported	SI S16 · Supplementary tables · Table S2

CuTOTP-OR family-level sample (variant not individually separated in reported result) · Unknown

ATR-IR of CuTOTP-OR; UV-Vis thin films drop-cast on quartz from 4 mg/mL THF; X-band EPR at 110 K.

Measurement source: SI S2 · General materials and methods; supplementary figures · Figs. 4, S16-S18

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
CuTOTP-OC2 EPR g value	2.114	—	—	Caption Exact Reported	SI S30 · Supplementary figures · Fig. S17
CuTOTP-OC4 EPR g value	2.116	—	—	Caption Exact Reported	SI S30 · Supplementary figures · Fig. S17
CuTOTP-OC6 EPR g value	2.106	—	—	Caption Exact Reported	SI S30 · Supplementary figures · Fig. S17
alkyl-capped catechol C-O stretch	1246	—	—	Text Exact Reported	main p.4 · Spectroscopic characterization · Figure 4
semiquinone C-O stretch	1430	—	—	Text Exact Reported	main p.4 · Spectroscopic characterization · Figure 4
CuTOTP-OC4 UV-vis absorbance peak	317	—	—	Text Exact Reported	main p.4 · Spectroscopic characterization · Fig. S18
CuTOTP-OC4 UV-vis absorbance peak	598	—	—	Text Exact Reported	main p.4 · Spectroscopic characterization · Fig. S18

CuTOTP-OR family-level sample (variant not individually separated in reported result) · Unknown

Transmission-mode Cu K-edge XANES; spectra calibrated to first derivative of Cu foil; all CuTOTP-OR variants compared with Cu(I)/Cu(II) references.

Measurement source: SI S12 · X-ray absorption spectroscopy · Fig. 3; Figs. S10-S11

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
CuTOTP-OC4 first derivative edge peak	8985.5	—	—	Caption Exact Reported	main p.3 · Figure 3 caption · Figure 3
CuTOTP-OR edge-energy range	8985-8986	—	—	Text Range	main p.3 · Spectroscopic characterization

CuTOTP-OR family-level sample (variant not individually separated in reported result) · Unknown

Kratos Axis Ultra DLD XPS; samples pressed on Scotch tape; Al K-alpha source; CasaXPS GL(70), Shirley background; C 1s calibrated to 285.0 eV.

Measurement source: SI S13 · X-ray photoelectron spectroscopy · Table S6; Fig. S15

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
CuTOTP-OC18 Cu(II) percentage	90.21	—	—	SI Table Exact Reported	SI S18 · Supplementary tables · Table S6
CuTOTP-OC2 Cu(II) percentage	100.06	—	—	SI Table Exact Reported	SI S18 · Supplementary tables · Table S6
CuTOTP-OC4 Cu(II) percentage	94.71	—	—	SI Table Exact Reported	SI S18 · Supplementary tables · Table S6
CuTOTP-OC6 Cu(II) percentage	99.26	—	—	SI Table Exact Reported	SI S18 · Supplementary tables · Table S6