Density functional study on the C-H bond cleavage of aldimine by a rhodium(I) catalyst

Research output: Contribution to journalArticlepeer-review

8 Citations (Scopus)


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(PH 3)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.

Original languageEnglish
Pages (from-to)1920-1926
Number of pages7
JournalBulletin of the Korean Chemical Society
Issue number10
Publication statusPublished - 2008 Oct 20

All Science Journal Classification (ASJC) codes

  • Chemistry(all)


Dive into the research topics of 'Density functional study on the C-H bond cleavage of aldimine by a rhodium(I) catalyst'. Together they form a unique fingerprint.

Cite this