The photophysical properties of quinacridone (QA) were studied by using density functional theory (DFT). The absorption and emission properties of QA are described well by B3LYP/6-31G(d)//TD-B3LYP-PCM/6-311＋G(d) and CIS/6-31G(d)//TD-B3LYP-PCM/6-311＋G(d) methods, respectively. The electron transition is π-π* transition and the charge transfer mainly happens between N and O atoms, both single-molecule charge transfer and dimer charge transfer formed through hydrogen bonding or π-π interaction are involved in. The effect of solvent on the photophysical properties of quinacridone is achieved by changing its HOMO energy level.

Key words: quinacridone, photophysical property, density functional theory, solvent effect, charge transition