Conjugated copolymers are reshaping how we harvest, store, and use energy, positioning them as drivers of next-generation organic electronic technologies. A recently developed procedure called “Ambient Direct Arylation Polymerization (ADAP)” tackles the unsustainable nature (toxic precursors, hazardous solvents, and high energy input) of conjugated copolymer synthesis. Unfortunately, the ADAP mechanism has thus far only been proven empirically by experimental observations and its energy landscape not assessed. Probing the catalytic cycle will aid with generalizability and application of the system, a further theoretical understanding of the reaction mechanism is required. The overarching project takes a building-up approach to ultimately establish a broadly applicable, sustainable synthesis of conjugated copolymers. The project starts with a fundamental study to understand the reaction mechanism of ADAP using computational chemistry. This is followed by applying the learnt principles to design new, preferably earth-abundant, organometallic catalysts to expand the ADAP monomer scope. Finally, the catalyst design will be implemented in ambient polymerization to conjugated copolymers in water.