Affiliation:
1. Frontiers Science Center for New Organic Matters State Key Laboratory and Institute of Elemento-Organic Chemistry College of Chemistry Nankai University 94th Weijin Road Tianjin 300071 China
Abstract
AbstractRecently, 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.
Funder
National Key Research and Development Program of China
National Natural Science Foundation of China
Ministry of Education of the People's Republic of China
Fundamental Research Funds for the Central Universities