Executive Summary : | The proposal aims to provide intrinsic photophysical properties of thermally activated delayed fluorescence (TADF)-based organic photocatalysts (OPCs) and address challenges limiting their efficiency. A rational approach will be used to design new donor-acceptor-based OPCs, focusing on tuning their redox and photochemical properties. A series of donor and acceptor units will be used to construct various OPCs and evaluate their properties using density functional theory (DFT) methods. Potential photocatalytically active molecules will be identified based on properties such as ionization potentials, electron affinities, electrostatic potential maps, ground state and excited state redox potentials, energy gap between singlet and triplet states, spin-orbit coupling, rates of intersystem crossing, radiative emissions, and non-radiative emission. New design principles will be proposed to incorporate high redox potentials and TADF properties into donor-acceptor-based OPCs. The relationship between chemical structure, redox potentials, and photochemical properties will be established to gain insights into the intrinsic properties of existing and newly designed OPCs. |