Characterization of the electronic structures of d-OR, a-OR, and s-OR. (A) UV-Vis absorption spectra of Ni5 (purple), PMo12 (blue), d-OR (yellow), a-OR (green), and s-OR (red) in the range of 250–800 nm. (B) Diffuse reflectance UV-Vis spectra of K–M function versus Ev (eV) of d-OR (yellow), a-OR (green) and s-OR (red). The intersection values of the tangents with the baseline are their corresponding values of band gaps. (C) UPS spectra of s-OR. The horizontal dashed red line is the baseline. The other two dashed red lines are the tangent of the curve. The intersection values of the tangents with the baseline are the edges of the UPS spectra. a.u., arbitrary unit. (D) Band structure diagram for d-OR (yellow), a-OR (green), and s-OR (red). All of the three molecular junctions can achieve artificial photosynthetic overall reaction thermodynamically.