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Bulletin of the Korean Chemical Society (BKCS)

ISSN 0253-2964(Print)
ISSN 1229-5949(Online)
Volume 29, Number 10
BKCSDE 29(10)
October 20, 2008 

 
Title
Density Functional Study on the C-H Bond Cleavage of Aldimine by a Rhodium(I) Catalyst
Author
Kyunghwa Yoo, Chul Ho Jun, Cheol Ho Choi, Eunji Sim*
Keywords
Density functional theory, C-H cleavage, Catalytic reaction, Reaction mechanism, GAMESS
Abstract
We investigated the C-H bond activation mechanism of aldimine by the [RhCl(PPH3)3] model catalyst using DFT B3LYP//SBKJC/6-31G*/6-31G on GAMESS. Due to their potential utility in organic synthesis, C-H bond activation is one of the most active research fields in organic and organometallic chemistry. C-H bond activation by a transition metal catalyst can be classified into two types of mechanisms: direct C-H bond cleavage by the metal catalyst or a multi-step mechanism via a tetrahedral transition state. There are three structural isomers of [RhCl(PH3)2] coordinated aldimine that differ in the position of chloride with respect to the molecular plane. By comparing activation energies of the overall reaction pathways that the three isomeric structures follow in each mechanism, we found that the C-H bond activation of aldimine by the [RhCl(PH3)3] catalyst occurs through the tetrahedral intermediate.
Page
1920 - 1926
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