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. 2021 Nov 23;61(1):e202113598. doi: 10.1002/anie.202113598

Figure 2.

Figure 2

a) LUMO and b) HOMO of (5T)2‐PBI based on geometry optimized structures from DFT calculations. The quantum mechanics calculations were carried out on the level of B3LYP density functional with the 6‐31G(d) basis set as implemented in Gaussian 16. c) CV and d) DPV measurements of 5T‐PBI and (5T)2‐PBI as well as UV/Vis/NIR absorption spectra of 5T‐PBI (black line) upon electrochemical reduction to e) 5T‐PBI.− (red line), 5T‐PBI2− (maroon line) and electrochemical oxidation to f) 5T.+‐PBI (blue line) and 5T2+‐PBI (violet line) in CH2Cl2 solutions with Bu4NPF6 at room temperature (c 0=10−4 M).