Kempe et al. and Milstein et al. have recently advanced the dehydrogenative coupling methodology to synthesize pyrroles from secondary alcohols (e.g., <b>3</b>) and β-amino alcohols (e.g., <b>4</b>), using PNP-Ir (<b>1</b>) and PNN-Ru (<b>2</b>) pincer complexes, respectively. We herein present a DFT study to characterize the catalytic mechanism of these reactions. After precatalyst activation to give active <b>1A</b>/<b>2A</b>, the transformation proceeds via four stages: <b>1A</b>/<b>2A</b>-catalyzed alcohol (<b>3</b>) dehydrogenation to give ketone (<b>11</b>), base-facilitated C–N coupling of <b>11</b> and <b>4</b> to form an imine-alcohol intermediate (<b>18</b>), base-promoted cyclization of <b>18</b>, and catalyst regeneration via H<...
International audienceThe mechanism of acceptorless dehydrogenative coupling reaction (ADC) of alcoh...
Details of the reaction mechanism for the Ru–PNN pincer complex catalyzed amidation from an alcohol ...
New carbazolide-based iridium pincer complexes (<sup>carb</sup>PNP)Ir(C<sub>2</sub>H<sub>4</sub>),...
The bidentate ruthenium complex (HO-C<sub>5</sub>H<sub>3</sub>N-CO-C<sub>5</sub>H<sub>3</sub>N-C<sub...
A series of <sup><i>t</i></sup>Bu- and <sup><i>i</i></sup>Pr-substituted PNP–pincer Ir and Rh comple...
Using Ru<sup>II</sup> complex as a mediator, Hong and co-workers recently developed a redox-neutral ...
Density functional theory (DFT) calculations were used to study the mechanisms for hydrogenation of ...
The pyridine-based PNN ruthenium pincer complex (PNN)Ru(CO)(H) can catalyze the well-known dehydr...
Iron catalyzed coupling of β-amino alcohols with allylic alcohols for the synthesis of 3,4-dihydro-2...
We report the synthesis of ‘hangman-type’ PNP pincer ligands and their associated Ru complexes. Upon...
The mechanisms of hydrogenation and dehydrogenation reactions catalyzed by a series of aliphatic PNP...
Iridium pincer complexes of the type (POCOP)Ir (POCOP = 2,6-(tBu2PO)2C6H3) are very productive catal...
International audienceThe mechanism of acceptorless dehydrogenative coupling reaction (ADC) of alcoh...
Details of the reaction mechanism for the Ru–PNN pincer complex catalyzed amidation from an alcohol ...
New carbazolide-based iridium pincer complexes (<sup>carb</sup>PNP)Ir(C<sub>2</sub>H<sub>4</sub>),...
The bidentate ruthenium complex (HO-C<sub>5</sub>H<sub>3</sub>N-CO-C<sub>5</sub>H<sub>3</sub>N-C<sub...
A series of <sup><i>t</i></sup>Bu- and <sup><i>i</i></sup>Pr-substituted PNP–pincer Ir and Rh comple...
Using Ru<sup>II</sup> complex as a mediator, Hong and co-workers recently developed a redox-neutral ...
Density functional theory (DFT) calculations were used to study the mechanisms for hydrogenation of ...
The pyridine-based PNN ruthenium pincer complex (PNN)Ru(CO)(H) can catalyze the well-known dehydr...
Iron catalyzed coupling of β-amino alcohols with allylic alcohols for the synthesis of 3,4-dihydro-2...
We report the synthesis of ‘hangman-type’ PNP pincer ligands and their associated Ru complexes. Upon...
The mechanisms of hydrogenation and dehydrogenation reactions catalyzed by a series of aliphatic PNP...
Iridium pincer complexes of the type (POCOP)Ir (POCOP = 2,6-(tBu2PO)2C6H3) are very productive catal...
International audienceThe mechanism of acceptorless dehydrogenative coupling reaction (ADC) of alcoh...
Details of the reaction mechanism for the Ru–PNN pincer complex catalyzed amidation from an alcohol ...
New carbazolide-based iridium pincer complexes (<sup>carb</sup>PNP)Ir(C<sub>2</sub>H<sub>4</sub>),...