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Density Functional Study on the C-H Bond Cleavage of Aldimine by a Rhodium(I) Catalyst
Yoo, Kyung-Hwa,Jun, Chul-Ho,Choi, Cheol-Ho,Sim, Eun-Ji Korean Chemical Society 2008 Bulletin of the Korean Chemical Society Vol.29 No.10
We investigated the C-H bond activation mechanism of aldimine by the [RhCl$(PPH_3)_3$] 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$(PH_3)_3$] catalyst occurs through the tetrahedral intermediate.
Density Functional Study on the C-H Bond Cleavage of Aldimine by a Rhodium(I) Catalyst
심은지,Kyunghwa Yoo,전철호,최철호 대한화학회 2008 Bulletin of the Korean Chemical Society Vol.29 No.10
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.
Kim, H.,Phan, N.H.T.,Shin, H.,Lee, H.S.,Sohn, J.H. Pergamon Press 2017 Tetrahedron Vol.73 No.47
This report describes a cascade reaction method for the synthesis of 2-arylpyrimidine derivatives via dehydrosulfurative carbon-carbon cross-coupling and concomitant oxidative dehydrogenation under a Pd/Cu catalytic system. It provides rapid and general access to a diverse range of 2-arylpyrimidines in a single step from a wide range of 3,4-dihydropyrimidin-1H-2-thiones (DHPMs) and arylboronic acids.