Intramolecular Charge Transfer and Local Excitation in Organic Fluorescent Photoredox Catalysts Explained by RASCI-PDFT

Keyphrases

• Local Excitation 100%
• Configuration Interaction 100%
• Intramolecular Charge Transfer 100%
• Restricted Active Space 100%
• Charge Transfer Excitation 100%
• Space Configuration 100%
• Photoredox Catalyst 100%
• Active Space 50%
• Ras2 33%
• Pair Density Functional Theory 16%
• Multi-configuration 16%
• Self-consistent Field 16%
• Wave Function 16%
• Complete Active Space Self-consistent Field (CASSCF) 16%
• Interaction Waves 16%
• Optical Absorption Spectra 16%
• Electronically Excited States 16%
• Dihydrophenazine 16%
• Mixed-charge 16%
• Self-consistent Field Methods 16%
• Valence Orbital 16%
• Interaction Levels 16%
• Excitons Behavior 16%

Chemistry

• Configuration Interaction 100%
• Photoredox 100%
• Excited State 20%
• Density Functional Theory 20%
• CASSCF Calculation 20%
• Wave Function 20%
• Absorption Spectra 20%
• Absorptivity 20%