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The photophysical properties of β-substituted Zn–tetraarylporphyrin (ZnTAP) analogues used as dyes in dye-sensitized solar cells were studied using density functional theory (DFT). Singlet-excitation energy calculations of ZnTAP analogues were performed using time-dependent DFT with B3LYP, B3PW91, PBE0 exchange–correlation functionals at 6-31G(d) and 6-31+G(d) basis sets using B3LYP/6-31G(d) geometries...
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