“…With the development of computational chemistry methods, software including machine learning and computer hardware, computer-aided molecular design could facilitate the speed of ligand design. [29][30][31][32][33][34][35][36] In 2022, our group designed a series of Mn catalysts with quadridentate framework ligands step by step, and studied the reaction mechanisms of the AKH using the DFT method, with potential good stereoselectivity and high catalytic activity. 37 In this work, a series of new bowl-shaped quadridentate framework ligands (LYG ligands) owning a Si-N-Si-C-Si-C six-membered ring core were designed (P(R 1 ) 2 CH 2 Si(CH 2 )(CH 3 )NSi(CH 3 ) (CH 2 Si(CH 3 )CH 2 P(R 3 ) 2 )CH 2 P(R 2 ) 2 ), R 1 , R 2 , R 3 = H, Me, Ph, etc.)…”