| Identifier | Tz-SMe |
|---|---|
| NMR reporting reference | Room temperature; chemical shift data are reported in δ (ppm) relative to TMS and referenced against CD₃CN |
| ¹H NMR (500 MHz, CD₃CN) | δ 2.70 (s, 6H) |
| ¹³C NMR (126 MHz, CD₃CN) | δ 172.80, 12.75 |
| HRMS (EI) | Calc’d. for C₄H₆N₄S₂ [M+H]⁺ 175.0107; found: 175.0112 |
Allison J. Gatz, Jessica L. Tami, Bertrand J. Neyhouse, Stephen Maldonado, Anne J. McNeil. “Stability assay for screening non-aqueous redox flow battery materials.” ChemRxiv (). https://doi.org/10.26434/chemrxiv.15007675/v1
| Identifier | MPT |
|---|---|
| NMR reporting reference | Room temperature; chemical shift data are reported in δ (ppm) relative to TMS and referenced against CD₃CN or (CD₃)₂SO |
| ¹H NMR (500 MHz, CD₃CN) | δ 7.27 – 6.92 (m, 8H), 3.37 (s, 3H) |
| ¹³C NMR (126 MHz, (CD₃)₂SO) | δ 145.76, 128.19, 127.21, 122.91, 122.52, 115.03, 35.55 |
| HRMS (EI) | Calc’d for C₁₃H₁₁NS [M+H]⁺ 214.0685; found: 214.0674 |
| Cyclic voltammetry, peak current versus square root of scan rate (0.5 M TBABF₄/MeCN, 5–500 mV/s, 298.15 K, 0.071 cm² glassy carbon, 1 e⁻ transfer) | Forward denotes oxidation MPT→MPT⁺; reverse denotes reduction MPT⁺→MPT. √Scan rate (√(V/s)): 0.07, 0.10, 0.16, 0.25, 0.31, 0.50, 0.71; trial 1 forward current (× 10⁻⁵ A): 4.05, 5.80, 8.20, 11.30, 15.19, 24.01, 33.41; trial 2 forward current (× 10⁻⁵ A): 4.43, 5.82, 8.83, 12.01, 16.34, 24.09, 33.29; trial 3 forward current (× 10⁻⁵ A): 4.43, 5.55, 8.09, 10.91, 13.38, 23.77, 30.79; trial 1 reverse current (× 10⁻⁵ A): −0.85, −1.65, −5.93, −8.26, −11.43, −18.05, −25.66; trial 2 reverse current (× 10⁻⁵ A): −2.78, −3.52, −6.23, −8.96, −12.31, −18.38, −25.38; trial 3 reverse current (× 10⁻⁵ A): −2.76, −3.73, −6.29, −8.32, −10.15, −18.21, −23.21 |
| Cyclic voltammetry diffusion analysis (0.5 M TBABF₄/MeCN, 5–500 mV/s, 298.15 K, 0.071 cm² glassy carbon, triplicate, Randels–Sevcik equation) | Trial 1: concentration 7.0 × 10⁻⁶ mol/mL; forward slope 4.6 × 10⁻⁴ A/√(V/s); Dₒ 1.2 × 10⁻⁵ cm²/s; reverse slope −3.8 × 10⁻⁴ A/√(V/s); Dᵣ 0.8 × 10⁻⁵ cm²/s. Trial 2: concentration 6.9 × 10⁻⁶ mol/mL; forward slope 4.5 × 10⁻⁴ A/√(V/s); Dₒ 1.2 × 10⁻⁵ cm²/s; reverse slope −3.6 × 10⁻⁴ A/√(V/s); Dᵣ 0.7 × 10⁻⁵ cm²/s. Trial 3: concentration 6.8 × 10⁻⁶ mol/mL; forward slope 4.2 × 10⁻⁴ A/√(V/s); Dₒ 1.1 × 10⁻⁵ cm²/s; reverse slope −3.3 × 10⁻⁴ A/√(V/s); Dᵣ 0.6 × 10⁻⁵ cm²/s. Average Dₒ 1.2 ± 0.1 × 10⁻⁵ cm²/s; average Dᵣ 0.7 ± 0.1 × 10⁻⁵ cm²/s |
| Cyclic voltammetry linear fit (trial 1) | Forward: y = 4.6 × 10⁻⁴x + 9.6 × 10⁻⁶, R² = 0.999; reverse: y = −3.9 × 10⁻⁴x + 1.2 × 10⁻⁵, R² = 0.993 |
| Cyclic voltammetry (1 mM, 0.5 M TBABF₄/MeCN, referenced to Fc/Fc⁺ at 0 V; blank-baseline-corrected reduction currents normalized to 1 mM by actual concentration) | Trial 1: diluted concentration 1.01 mM; current 0.029 mA; 1 mM current 0.022 mA; E₁/₂ 0.36 V. Trial 2: diluted concentration 0.98 mM; current 0.026 mA; 1 mM current 0.015 mA; E₁/₂ 0.37 V. Trial 3: diluted concentration 0.99 mM; current 0.027 mA; 1 mM current 0.014 mA; E₁/₂ 0.38 V. Average 1 mM current 0.017 ± 0.003 mA; average E₁/₂ 0.37 ± 0.01 V |
| Identifier | MEEPT |
|---|---|
| NMR reporting reference | Room temperature; chemical shift data are reported in δ (ppm) relative to TMS and referenced against CD₃CN |
| ¹H NMR (500 MHz, CD₃CN) | δ 7.24 – 6.93 (m, 8H), 4.08 (t, 2H), 3.79 (t, 2H), 3.56 (dd, 2H), 3.49 – 3.43 (m, 2H), 3.27 (s, 3H) |
| ¹³C NMR (126 MHz, CD₃CN) | δ 145.05, 127.58, 127.18, 124.30, 122.67, 115.74, 71.60, 70.13, 67.63, 57.90, 47.37 |
| HRMS (EI) | Calc’d for C₁₇H₁₉NO₂S [M+H]⁺ 302.1209; found: 302.1211 |
| Cyclic voltammetry diffusion analysis (5 mM, 0.5 M TBABF₄/MeCN, 5–500 mV/s, 298.15 K, 0.071 cm² glassy carbon, triplicate, Randels–Sevcik equation) | Dᵣ 0.68 ± 0.04 × 10⁻⁵ cm²/s; Dₒ 1.08 ± 0.03 × 10⁻⁵ cm²/s |
| Cyclic voltammetry linear fit (trial 1) | Forward: y = 3.0 × 10⁻⁴x − 2.4 × 10⁻², R² = 0.984; reverse: y = −2.3 × 10⁻⁴x − 2.9 × 10⁻², R² = 0.982 |
| Identifier | Fc |
|---|---|
| NMR reporting reference | Room temperature; chemical shift data are reported in δ (ppm) relative to TMS and referenced against CD₃CN or CDCl₃ |
| ¹H NMR (500 MHz, CD₃CN) | δ 4.35 (s, 10H) |
| ¹³C NMR (100 MHz, CDCl₃) | δ 73.07 |
| HRMS (EI) | Calc’d for C₁₀H₁₀Fe [M+H]⁺ 186.0132; found: 186.0130 |
| Cyclic voltammetry diffusion analysis (5 mM, 0.5 M TBABF₄/MeCN, 5–500 mV/s, 298.15 K, 0.071 cm² glassy carbon, triplicate, Randels–Sevcik equation) | Dᵣ 1.0 ± 0.2 × 10⁻⁵ cm²/s; Dₒ 1.7 ± 0.3 × 10⁻⁵ cm²/s |
| Cyclic voltammetry linear fit (trial 1) | Forward: y = 3.3 × 10⁻⁴x + 8.6 × 10⁻⁶, R² = 0.999; reverse: y = −2.6 × 10⁻⁴x − 2.7 × 10⁻⁶, R² = 0.998 |
| Identifier | Tz-Me |
|---|---|
| NMR reporting reference | Room temperature; chemical shift data are reported in δ (ppm) relative to TMS and referenced against CD₃CN |
| ¹H NMR (500 MHz, CD₃CN) | δ 2.95 (s, 6H) |
| ¹³C NMR (126 MHz, CD₃CN) | δ 167.20, 20.26 |
| HRMS (EI) | Calc’d. for C₄H₆N₄ [M+H]⁺ 111.0665; found: 111.0665 |
| Identifier | Tz-OMe |
|---|---|
| NMR reporting reference | Room temperature; chemical shift data are reported in δ (ppm) relative to TMS and referenced against CDCl₃ |
| ¹H NMR (600 MHz, CDCl₃) | δ 4.25 (s, 6H) |
| ¹³C NMR (151 MHz, CDCl₃) | δ 166.42, 56.68 |
| HRMS (EI) | Calc’d. for C₄H₆N₄O₂ [M+H]⁺ 143.0564; found: 143.0579 |
| Cyclic voltammetry (1 mM, 0.5 M TBAPF₆/MeCN, referenced to Fc/Fc⁺ at 0 V; blank-baseline-corrected reduction currents normalized to 1 mM by actual concentration) | Trial 1: diluted concentration 1.01 mM; current 0.029 mA; 1 mM current 0.029 mA; E₁/₂ −1.13 V. Trial 2: diluted concentration 0.96 mM; current 0.026 mA; 1 mM current 0.027 mA; E₁/₂ −1.13 V. Trial 3: diluted concentration 0.99 mM; current 0.027 mA; 1 mM current 0.027 mA; E₁/₂ −1.13 V. Average 1 mM current 0.028 ± 0.001 mA; average E₁/₂ −1.1259 ± 0.0001 V |
| Identifier | DBrMPT |
|---|---|
| NMR reporting reference | Room temperature; chemical shift data are reported in δ (ppm) relative to TMS and referenced against CD₃CN or CDCl₃ |
| ¹H NMR (400 MHz, CD₃CN) | δ 7.39 – 6.78 (m, 6H), 3.30 (s, 3H) |
| ¹³C NMR (176 MHz, CDCl₃) | δ 144.59, 130.30, 129.43, 124.86, 115.30, 114.97, 35.43 |
| HRMS (EI) | Calc’d. for C₁₃H₉Br₂NS [M+H]⁺ 369.8895; found: 369.8887 |
| Cyclic voltammetry diffusion analysis (5 mM, 0.5 M TBABF₄/MeCN, 5–500 mV/s, 298.15 K, 0.071 cm² glassy carbon, triplicate, Randels–Sevcik equation) | Dᵣ 0.6 ± 0.1 × 10⁻⁵ cm²/s; Dₒ 0.97 ± 0.04 × 10⁻⁵ cm²/s |
| Cyclic voltammetry linear fit (trial 1) | Forward: y = 3.1 × 10⁻⁴x + 1.1 × 10⁻⁵, R² = 0.999; reverse: y = −2.6 × 10⁻⁴x + 7.9 × 10⁻⁶, R² = 0.991 |
| Identifier | FcPF₆ |
|---|---|
| HRMS (EI) | Calc’d for C₁₀H₁₀Fe [M+H]⁺ 187.0205; found: 187.0197 |
| Identifier | MVPF₆ |
|---|---|
| NMR reporting reference | Room temperature; chemical shift data are reported in δ (ppm) relative to TMS and referenced against CD₃CN |
| ¹H NMR (401 MHz, CD₃CN), characterization text | δ 8.85 (d, 4H), 8.37 (d, 4H), 4.40 (s, 6H) |
| ¹H NMR (400 MHz, CD₃CN), spectrum caption | δ 8.85 (d, 4H), 8.37 (d, 4H), 4.40 (s, 6H) |
| ¹³C NMR (126 MHz, CD₃CN) | δ 154.90, 151.78, 132.16, 53.87 |
| ¹⁹F NMR (377 MHz, CD₃CN) | δ −71.98, −73.85 |
| HRMS (EI) | Calc’d for C₁₂H₁₄F₆N₂P⁺ ([M+PF₆]⁺) 331.0798; found: 331.0848 |
| Cyclic voltammetry diffusion analysis (5 mM, 0.5 M TBAPF₆/MeCN, 5–500 mV/s, 298.15 K, 0.071 cm² glassy carbon, triplicate, Randels–Sevcik equation) | Dᵣ 0.80 ± 0.02 × 10⁻⁵ cm²/s; Dₒ 0.38 ± 0.02 × 10⁻⁵ cm²/s |
| Cyclic voltammetry linear fit (trial 1) | Reverse: y = 1.9 × 10⁻⁴x + 3.6 × 10⁻⁷, R² = 0.997; forward: y = −2.7 × 10⁻⁴x − 7.1 × 10⁻⁶, R² = 0.999 |
| Identifier | Fe(acac)₃ |
|---|---|
| Cyclic voltammetry diffusion analysis (5 mM, 0.5 M TBAPF₆/MeCN, 5–500 mV/s, 298.15 K, 0.071 cm² glassy carbon, triplicate, Randels–Sevcik equation) | Dᵣ 0.72 ± 0.02 × 10⁻⁵ cm²/s; Dₒ 0.51 ± 0.04 × 10⁻⁵ cm²/s |
| Cyclic voltammetry linear fit (trial 1) | Reverse: y = 2.1 × 10⁻⁴x + 1.9 × 10⁻⁶, R² = 0.990; forward: y = −2.5 × 10⁻⁴x − 1.2 × 10⁻⁵, R² = 0.998 |
| Cyclic voltammetry (1 mM, 0.5 M TBAPF₆/MeCN, referenced to Fc/Fc⁺ at 0 V; blank-baseline-corrected reduction currents normalized to 1 mM by actual concentration) | Trial 1: diluted concentration 0.97 mM; current 0.014 mA; 1 mM current 0.015 mA; E₁/₂ −0.96 V. Trial 2: diluted concentration 0.97 mM; current 0.013 mA; 1 mM current 0.013 mA; E₁/₂ −0.96 V. Trial 3: diluted concentration 0.99 mM; current 0.010 mA; 1 mM current 0.011 mA; E₁/₂ −0.96 V. Average 1 mM current 0.013 ± 0.002 mA; average E₁/₂ −0.961 ± 0.004 V |