Quantum chemical investigation and molecular design of coumarin-based heavy-metal-free photosensitizers for one- and two-photon excited fluorescence imaging and photodynamic therapy

Key Points

• The aim is to design heavy-metal-free photosensitizers to enhance fluorescence imaging and photodynamic therapy.
• Used quantum chemical methods to study photosensitizers.
• Focused on coumarin-based compounds for their properties.
• Evaluated the performance of designed photosensitizers in imaging and therapy.
• Identified promising coumarin derivatives with strong fluorescence properties.
• Demonstrated potential efficacy for photodynamic therapy applications.