dyad used in our calculation. The large magenta (black) sphere, medium sized blue (black) spheres, medium sized yellow (gray) spheres, and small turquoise blue (gray) spheres represent Zn, N, C, and H atoms, respectively. The donor-acceptor distance which was kept constrained is indicated by the arrow. See text for details.
Absorption spectra of (a) (black line), (b) (dashed red line), (c) ZnTPP (dash-double-dot-dash magenta line), (d) sum of (a) and (b) (blue diamonds) as obtained from dipole approximation.
Absorption spectra calculated at the TD-DFT level of theory for isolated , ZnTPP, and the combined system. The upper panel shows the absorption strength for light polarized in the plane of the porphyrin, the lower panel for light polarized in the stacking direction of the dyad, which is perpendicular to the porphyrin plane.
Electron transfer energy as a function of the amount of electron transfer from one N to another in in gas phase for different values of . The values of are in Ry.
Electron transfer energy as a function of the amount of electron transfer from ZnTPP to in gas phase.
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