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The triplet excited state properties and photosensitization mechanisms of indigo were investigated based on density functional theory calculations. The solvent effects on the photosensitization mechanisms of indigo have also been considered. The thermodynamic feasibility of the possible 1O2 and O2·−-photogeneration pathways by triplet excited state indigo in different solvents was explored, in order to gain some deeper insights into the photosensitization characters of the dye.

Density functional theory study of the photosensitization mechanisms of indigo