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|標題:||Studies on Suzuki-Miyaura Reactions Catalyzed by Ferrocenyl or Cobaltocenyl Phosphines Ligated Palladium Complexes||作者:||Hsiao, J.
|關鍵字:||DFT;Suzuki-Miyaura cross-coupling reaction;Palladium complexes;Ferrocenyl phosphine;Cobaltocenyl phosphine;Secondary phosphine oxide;cross-coupling reactions;effective core potentials;transition-metal;complexes;phosphorus bonded hydrogen;heck reaction;oxidative;addition;c-c;molecular calculations;diphosphine complexes;reductive;elimination||Project:||Journal of the Chinese Chemical Society||期刊/報告no：:||Journal of the Chinese Chemical Society, Volume 59, Issue 2, Page(s) 161-169.||摘要:||
DFT studies on several dppf- and dppc-derived bidentate phosphines ligated palladium complexes catalyzed Suzuki-Miyaura coupling reactions were pursued. The catalytic reactions employing ligands, having two phosphine biting sites on different cyclpentadienyl or cyclobutadiene rings, such as 1,1'-dmpf or 1,1'-dmpc, have been verified to be energetically more favorable than those on the same ring provided that tetra-coordinated palladium conformations for all transition states and intermediates are maintained. Apart from the purpose of storage, the application of phosphinous acid (R2P(OH)) in Suzuki-Miyaura reaction is inferior to tertiary phosphine (R3P).
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