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2 789 0.7024 HOMO → LUMO; HOMO → LUMO+1 489 0.0092 HOMO → LUMO+4 485 0.0060 HOMO → LUMO+5 477 0.0422 HOMO-2 → LUMO; HOMO-1 → LUMO 471 0.2010 HOMO-1 → LUMO+1 470 0.2334 HOMO-1 → LUMO Wavelength fitted to experimental data by a factor of 16% for ZnPc and 1 and 10% ZnNc (calculated from the difference between calculated and experimental Q-band). Fit parameters are different because DFT predicts better gap energy as larger is the conjugated system.

Photophysical and Photochemical Properties and Aggregation Behavior of Phthalocyanine and Naphthalocyanine Derivatives