Iridicycle-Catalysed Imine Reduction: An Experimental and Computational Study of the Mechanism
The mechanism of imine reduction by formic acid with a single‐site iridicycle catalyst has been investigated by density functional theory (DFT), NMR spectroscopy, and kinetic measurements. The NMR and kinetic studies suggest that the transfer hydrogenation is turnover‐limited by the hydride formatio...
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| Published in | Chemistry : a European journal Vol. 21; no. 46; pp. 16564 - 16577 |
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| Main Authors | , , , , , |
| Format | Journal Article |
| Language | English |
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Weinheim
WILEY-VCH Verlag
09.11.2015
WILEY‐VCH Verlag Wiley Wiley Subscription Services, Inc |
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| Abstract | The mechanism of imine reduction by formic acid with a single‐site iridicycle catalyst has been investigated by density functional theory (DFT), NMR spectroscopy, and kinetic measurements. The NMR and kinetic studies suggest that the transfer hydrogenation is turnover‐limited by the hydride formation step. The calculations reveal that, amongst a number of possibilities, hydride formation from the iridicycle and formate probably proceeds by an ion‐pair mechanism, whereas the hydride transfer to the imino bond occurs in an outer‐sphere manner. In the gas phase, in the most favourable pathway, the activation energies in the hydride formation and transfer steps are 26–28 and 7–8 kcal mol−1, respectively. Introducing one explicit methanol molecule into the modelling alters the energy barrier significantly, reducing the energies to around 18 and 2 kcal mol−1 for the two steps, respectively. The DFT investigation further shows that methanol participates in the transition state of the turnover‐limiting hydride formation step by hydrogen‐bonding to the formate anion and thereby stabilising the ion pair.
Workin’ on an imine: Transfer hydrogenation of imines by formic acid with a single‐site iridicycle catalyst has been investigated by density functional theory (DFT), NMR spectroscopy and kinetic measurements. The mechanism is shown to be turnover‐limited by the hydride formation step, the barrier of which is significantly lowered by a protic solvent (see scheme; RDS=rate‐determining step). |
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| AbstractList | The mechanism of imine reduction by formic acid with a single‐site iridicycle catalyst has been investigated by density functional theory (DFT), NMR spectroscopy, and kinetic measurements. The NMR and kinetic studies suggest that the transfer hydrogenation is turnover‐limited by the hydride formation step. The calculations reveal that, amongst a number of possibilities, hydride formation from the iridicycle and formate probably proceeds by an ion‐pair mechanism, whereas the hydride transfer to the imino bond occurs in an outer‐sphere manner. In the gas phase, in the most favourable pathway, the activation energies in the hydride formation and transfer steps are 26–28 and 7–8 kcal mol−1, respectively. Introducing one explicit methanol molecule into the modelling alters the energy barrier significantly, reducing the energies to around 18 and 2 kcal mol−1 for the two steps, respectively. The DFT investigation further shows that methanol participates in the transition state of the turnover‐limiting hydride formation step by hydrogen‐bonding to the formate anion and thereby stabilising the ion pair. The mechanism of imine reduction by formic acid with a single-site iridicycle catalyst has been investigated by density functional theory (DFT), NMR spectroscopy, and kinetic measurements. The NMR and kinetic studies suggest that the transfer hydrogenation is turnover-limited by the hydride formation step. The calculations reveal that, amongst a number of possibilities, hydride formation from the iridicycle and formate probably proceeds by an ion-pair mechanism, whereas the hydride transfer to the imino bond occurs in an outer-sphere manner. In the gas phase, in the most favourable pathway, the activation energies in the hydride formation and transfer steps are 26-28 and 7-8kcalmol super(-1), respectively. Introducing one explicit methanol molecule into the modelling alters the energy barrier significantly, reducing the energies to around 18 and 2kcalmol super(-1) for the two steps, respectively. The DFT investigation further shows that methanol participates in the transition state of the turnover-limiting hydride formation step by hydrogen-bonding to the formate anion and thereby stabilising the ion pair. Workin' on an imine: Transfer hydrogenation of imines by formic acid with a single-site iridicycle catalyst has been investigated by density functional theory (DFT), NMR spectroscopy and kinetic measurements. The mechanism is shown to be turnover-limited by the hydride formation step, the barrier of which is significantly lowered by a protic solvent (see scheme; RDS=rate-determining step). The mechanism of imine reduction by formic acid with a single-site iridicycle catalyst has been investigated by density functional theory (DFT), NMR spectroscopy, and kinetic measurements. The NMR and kinetic studies suggest that the transfer hydrogenation is turnover-limited by the hydride formation step. The calculations reveal that, amongst a number of possibilities, hydride formation from the iridicycle and formate probably proceeds by an ion-pair mechanism, whereas the hydride transfer to the imino bond occurs in an outer-sphere manner. In the gas phase, in the most favourable pathway, the activation energies in the hydride formation and transfer steps are 26-28 and 7-8kcalmol(-1), respectively. Introducing one explicit methanol molecule into the modelling alters the energy barrier significantly, reducing the energies to around 18 and 2kcalmol(-1) for the two steps, respectively. The DFT investigation further shows that methanol participates in the transition state of the turnover-limiting hydride formation step by hydrogen-bonding to the formate anion and thereby stabilising the ion pair. The mechanism of imine reduction by formic acid with a single-site iridicycle catalyst has been investigated by density functional theory (DFT), NMR spectroscopy, and kinetic measurements. The NMR and kinetic studies suggest that the transfer hydrogenation is turnover-limited by the hydride formation step. The calculations reveal that, amongst a number of possibilities, hydride formation from the iridicycle and formate probably proceeds by an ion-pair mechanism, whereas the hydride transfer to the imino bond occurs in an outer-sphere manner. In the gas phase, in the most favourable pathway, the activation energies in the hydride formation and transfer steps are 26-28 and 7-8 kcal mol(-1) , respectively. Introducing one explicit methanol molecule into the modelling alters the energy barrier significantly, reducing the energies to around 18 and 2 kcal mol(-1) for the two steps, respectively. The DFT investigation further shows that methanol participates in the transition state of the turnover-limiting hydride formation step by hydrogen-bonding to the formate anion and thereby stabilising the ion pair.The mechanism of imine reduction by formic acid with a single-site iridicycle catalyst has been investigated by density functional theory (DFT), NMR spectroscopy, and kinetic measurements. The NMR and kinetic studies suggest that the transfer hydrogenation is turnover-limited by the hydride formation step. The calculations reveal that, amongst a number of possibilities, hydride formation from the iridicycle and formate probably proceeds by an ion-pair mechanism, whereas the hydride transfer to the imino bond occurs in an outer-sphere manner. In the gas phase, in the most favourable pathway, the activation energies in the hydride formation and transfer steps are 26-28 and 7-8 kcal mol(-1) , respectively. Introducing one explicit methanol molecule into the modelling alters the energy barrier significantly, reducing the energies to around 18 and 2 kcal mol(-1) for the two steps, respectively. The DFT investigation further shows that methanol participates in the transition state of the turnover-limiting hydride formation step by hydrogen-bonding to the formate anion and thereby stabilising the ion pair. The mechanism of imine reduction by formic acid with a single‐site iridicycle catalyst has been investigated by density functional theory (DFT), NMR spectroscopy, and kinetic measurements. The NMR and kinetic studies suggest that the transfer hydrogenation is turnover‐limited by the hydride formation step. The calculations reveal that, amongst a number of possibilities, hydride formation from the iridicycle and formate probably proceeds by an ion‐pair mechanism, whereas the hydride transfer to the imino bond occurs in an outer‐sphere manner. In the gas phase, in the most favourable pathway, the activation energies in the hydride formation and transfer steps are 26–28 and 7–8 kcal mol−1, respectively. Introducing one explicit methanol molecule into the modelling alters the energy barrier significantly, reducing the energies to around 18 and 2 kcal mol−1 for the two steps, respectively. The DFT investigation further shows that methanol participates in the transition state of the turnover‐limiting hydride formation step by hydrogen‐bonding to the formate anion and thereby stabilising the ion pair. Workin’ on an imine: Transfer hydrogenation of imines by formic acid with a single‐site iridicycle catalyst has been investigated by density functional theory (DFT), NMR spectroscopy and kinetic measurements. The mechanism is shown to be turnover‐limited by the hydride formation step, the barrier of which is significantly lowered by a protic solvent (see scheme; RDS=rate‐determining step). The mechanism of imine reduction by formic acid with a single‐site iridicycle catalyst has been investigated by density functional theory (DFT), NMR spectroscopy, and kinetic measurements. The NMR and kinetic studies suggest that the transfer hydrogenation is turnover‐limited by the hydride formation step. The calculations reveal that, amongst a number of possibilities, hydride formation from the iridicycle and formate probably proceeds by an ion‐pair mechanism, whereas the hydride transfer to the imino bond occurs in an outer‐sphere manner. In the gas phase, in the most favourable pathway, the activation energies in the hydride formation and transfer steps are 26–28 and 7–8 kcal mol −1 , respectively. Introducing one explicit methanol molecule into the modelling alters the energy barrier significantly, reducing the energies to around 18 and 2 kcal mol −1 for the two steps, respectively. The DFT investigation further shows that methanol participates in the transition state of the turnover‐limiting hydride formation step by hydrogen‐bonding to the formate anion and thereby stabilising the ion pair. The mechanism of imine reduction by formic acid with a single-site iridicycle catalyst has been investigated by density functional theory (DFT), NMR spectroscopy, and kinetic measurements. The NMR and kinetic studies suggest that the transfer hydrogenation is turnover-limited by the hydride formation step. The calculations reveal that, amongst a number of possibilities, hydride formation from the iridicycle and formate probably proceeds by an ion-pair mechanism, whereas the hydride transfer to the imino bond occurs in an outer-sphere manner. In the gas phase, in the most favourable pathway, the activation energies in the hydride formation and transfer steps are 26-28 and 7-8 kcal mol(-1) , respectively. Introducing one explicit methanol molecule into the modelling alters the energy barrier significantly, reducing the energies to around 18 and 2 kcal mol(-1) for the two steps, respectively. The DFT investigation further shows that methanol participates in the transition state of the turnover-limiting hydride formation step by hydrogen-bonding to the formate anion and thereby stabilising the ion pair. |
| Author | Wu, Xiaofeng Jiang, Xue Catlow, C. Richard A. Xiao, Jianliang Wang, Chao Chen, Hsin-Yi Tiffany |
| Author_xml | – sequence: 1 givenname: Hsin-Yi Tiffany surname: Chen fullname: Chen, Hsin-Yi Tiffany organization: Kathleen Lonsdale Materials Chemistry, Department of Chemistry, University College London, 20 Gordon Street, London, WC1H 0AJ (UK) – sequence: 2 givenname: Chao surname: Wang fullname: Wang, Chao organization: Liverpool Centre for Materials and Catalysis, Department of Chemistry, University of Liverpool, Liverpool, L69 7ZD (UK) – sequence: 3 givenname: Xiaofeng surname: Wu fullname: Wu, Xiaofeng organization: Liverpool Centre for Materials and Catalysis, Department of Chemistry, University of Liverpool, Liverpool, L69 7ZD (UK) – sequence: 4 givenname: Xue surname: Jiang fullname: Jiang, Xue organization: Key Laboratory of Applied Surface and Colloid Chemistry of Ministry of Education, School of Chemistry and Chemical Engineering, Shaanxi Normal University, Xi'an, 710062 ( P. R. China) – sequence: 5 givenname: C. Richard A. surname: Catlow fullname: Catlow, C. Richard A. email: c.r.a.catlow@ucl.ac.uk organization: Kathleen Lonsdale Materials Chemistry, Department of Chemistry, University College London, 20 Gordon Street, London, WC1H 0AJ (UK) – sequence: 6 givenname: Jianliang surname: Xiao fullname: Xiao, Jianliang email: jxiao@liv.ac.uk organization: Liverpool Centre for Materials and Catalysis, Department of Chemistry, University of Liverpool, Liverpool, L69 7ZD (UK) |
| BackLink | https://www.ncbi.nlm.nih.gov/pubmed/26406610$$D View this record in MEDLINE/PubMed |
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| Copyright | 2015 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim 2015 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim. 2015 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim Copyright Wiley Subscription Services, Inc. Nov 2015 |
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| Keywords | LIGAND BIFUNCTIONAL CATALYSIS ASYMMETRIC TRANSFER HYDROGENATION EFFECTIVE CORE POTENTIALS imines transfer hydrogenation CARBON-DIOXIDE HYDROGENATION ELASTIC BAND METHOD DENSITY-FUNCTIONAL THERMOCHEMISTRY AB-INITIO PSEUDOPOTENTIALS iridium density functional calculations CYCLOMETALATED IRIDIUM COMPLEXES homogeneous catalysis HYDROXYCYCLOPENTADIENYL RUTHENIUM HYDRIDE FORMIC-ACID DEHYDROGENATION |
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| Snippet | The mechanism of imine reduction by formic acid with a single‐site iridicycle catalyst has been investigated by density functional theory (DFT), NMR... The mechanism of imine reduction by formic acid with a single-site iridicycle catalyst has been investigated by density functional theory (DFT), NMR... |
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| SubjectTerms | Catalysts Chemistry Chemistry, Multidisciplinary Computer applications density functional calculations Density functional theory Formates Formations Formic acid homogeneous catalysis Hydrides Imines Ion pairs iridium Kinetics Magnetic resonance spectroscopy Methanol Methyl alcohol NMR NMR spectroscopy Nuclear magnetic resonance Physical Sciences Reaction kinetics Reduction Science & Technology transfer hydrogenation Vapor phases |
| Title | Iridicycle-Catalysed Imine Reduction: An Experimental and Computational Study of the Mechanism |
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