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제125회 대한화학회 학술발표회 및 총회 Understanding Different Catalytic Reactivities on Ketone Hydrosilylation by a Base Metal-Bis(imino)pyridine Catalyst with Electronic Structure Calculations

2020년 2월 2일 16시 07분 14초
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Inorganic Chemistry
저자 및
Jun-Hyeong Kim, Ryan J. Trovitch1, Mu-Hyun Baik*
Department of Chemistry, Korea Advanced Institute of Science and Technology, Korea
1School of Molecular Sciences, Arizona State University, United States
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Efficient preparation of secondary alcohols has been one of the most significant research topics as a large amount of secondary alcohols is necessary for pharmaceutical and agricultural industries. Instead of direct synthesis, hydrosilylation is an attractive alternative route of preparing secondary alcohols as it requires mild conditions associated with simple procedures. Inspired by the importance, there have been significant efforts to develop a catalyst for efficient ketone hydrosilylation. For instance, Karstedt (Pt), Wilkinson (Rh), and Chirik (Fe) have pioneered in this field. While noble metal catalysts benefit two-electron process, base metals with non-innocent ligand which mimics noble metals are attractive alternative in terms of cost-efficiency. Recently, the Trovitch group reported highly efficient manganese-bis(imino)pyridine catalyst for ketone hydrosilylation (TOF = 4,900 min–1), and surveyed another base metal. Interestingly, odd-electron counting complexes ((Ph2PPrPDI)Mn, (Ph2PPrPDI)Co) are highly active for the reaction whereas even-electron counting complexes ((Ph2PPrPDI)Fe, (Ph2PPrPDI)Ni) are not. Herein, electronic structures are elucidated using highly accurate multireference calculations of complete active space, and different reactivities are investigated in terms of electronic structure.