期刊
JOURNAL OF ORGANOMETALLIC CHEMISTRY
卷 693, 期 4, 页码 633-638出版社
ELSEVIER SCIENCE SA
DOI: 10.1016/j.jorganchem.2007.11.043
关键词
transfer hydrogenation; ketone; iridium catalyst; catalytic cycle; DFT
The detailed catalytic mechanisms on transfer hydrogenation of ketones are explored by employing the representative reaction of 3-pentanone and 2-propanol catalyzed by the model complex IrH3[(Me2PC2H4)(2)NH], derived from the catalyst IrH3[((Pr2PC2H4)-Pr-i)(2)NH], with the aid of the density functional theory calculations. The geometrical transformation from an octahedron to a Y-type involved in the catalytic cycle is also elucidated in terms of molecular theory of transition metal complexes. The trend for the variation of Ir-N bond distance is also analyzed. (C) 2007 Elsevier B. V. All rights reserved.
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