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. 2017 Jul 5;139(30):10461–10471. doi: 10.1021/jacs.7b05386

Table 1. Summary of Main NIR and IR Absorption Bands of Radical Cationsa.

  Q-band
P1 band
P2 band
C≡C stretch
compound εmax [M–1 cm–1] f νmax [cm–1] εmax [M–1 cm–1] f νmax [cm–1] εmax [M–1 cm–1] f νmax [cm–1] εmax [M–1 cm–1] f
l-P2+• 2.2 × 104 0.05 3907 5.1 × 104 0.53 10511 9.3 × 104 0.37 2079 1.9 × 104 0.0041
l-P3+• 5.2 × 104 0.19 3599 5.9 × 104 0.54 9961 1.3 × 105 0.61 2061 4.6 × 104 0.0072
l-P4+• 7.7 × 104 0.39 3332 5.7 × 104 0.61 9813 1.2 × 105 0.50 2055 6.3 × 104 0.0132
l-P5+• 1.4 × 105 0.85 3387 7.7 × 104 1.01 9733 1.4 × 105 0.68 2057 5.3 × 104 0.0114
l-P6+• 1.9 × 105 1.33 3506 5.9 × 104 0.77 9749 1.2 × 105 0.69 2057 4.6 × 104 0.0099
c-P6+• 3330 3.6 × 104 0.32 9071 4.6 × 104 0.26 2032 5.5 × 104 0.0220
c-P6·T6+• 2197 1.2 × 105 0.54 8669 7.3 × 104 0.35 2180
t-P12·(T6)2+• 2165 7.6 × 104 0.62 8944 4.1 × 104 0.17 2150
a

Experimental conditions: spectroelectrochemistry in CH2Cl2/Bu4NPF6 at room temperature. νmax is the energy of the absorption maximum; εmax is the peak molar absorption coefficient and f is the oscillator strength from the area of the absorption band: f = 4.319 × 10–9 ∫ ε dν. Experimental errors are difficult to quantify due to the complexity of the curve-resolution process, but we estimate that values of νmax are accurate to ±100 cm–1; values of εmax and f have uncertainties of about 20%; “–” means not determined.