Theoretical investigation on the mechanisms of transfer hydrogenation of ketones catalyzed by iridium complexes

被引：33

作者：

Bi, Siwei ^{[1
,2
]}

Xie, Qingming ^{[1
]}

Zhao, Xiaoran ^{[1
]}

Zhao, Yanyun ^{[1
]}

Kong, Xiaojian ^{[2
]}

机构：

[1] Qufu Normal Univ, Coll Chem Sci, Qufu 273165, Shandong, Peoples R China

[2] Shandong Univ, Key Lab Educ, Minist Colloid & Interface Chem, Jinan 250100, Peoples R China

来源：

JOURNAL OF ORGANOMETALLIC CHEMISTRY | 2008年 / 693卷 / 04期

基金：

中国国家自然科学基金;

关键词：

transfer hydrogenation; ketone; iridium catalyst; catalytic cycle; DFT;

D O I：

10.1016/j.jorganchem.2007.11.043

中图分类号：

O61 [无机化学];

学科分类号：

070301 ; 081704 ;

摘要：

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.

引用

页码：633 / 638

页数：6

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