Catalyst-Oriented Design Based on Elementary Reactions (CODER) for Triarylamine Synthesis

Recently, the application of computational tools to the rational design of catalysts has received considerable attention, but progress has been limited by the reliance on databases and because mechanistic data have been almost neglected. Herein, we report a new strategy for catalyst design, designated catalyst-oriented design based on elementary reactions (CODER), which fully utilizes mechanistic data, combines the strengths of computational tools and researcher experience. CODER enabled the development of extremely efficient Pd catalysts for C-N coupling, which markedly improved the efficiency of the synthesis of widely used triarylamine optoelectronic materials by enhancing the turnover numbers (up to 340000) to 1-3 orders of magnitude towards literature values. A new catalyst design strategy designated "catalyst-oriented design based on elementary reactions (CODER)" enabled the development of a Pd catalyst based on cyclopropane skeleton, which improves the efficiency of catalytic C-N coupling reaction by up to 3 orders of magnitude, and is expected to be applied to the efficient production of triarylamine optoelectronic materials.+image