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Issue 18, 2018
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Flexible proton-responsive ligand-based Mn(i) complexes for CO2 hydrogenation: a DFT study

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Abstract

A series of flexible proton-responsive group substituted N^N-bidentate ligand based Mn(I) complexes have been studied for base free CO2 hydrogenation. We show here that proton responsive ligands play a critical role in base free CO2 hydrogenation. Our calculated reaction free energy barrier values for heterolytic H2 cleavage show that such flexible proton-responsive ligands require a very low activation energy (∼3 kcal mol−1) barrier. Such flexible proton responsive ligands improve the strong dihydrogen (H⋯H) bonding, which in turn improves heterolytic H2 cleavage − an important step for base free CO2 hydrogenation. Therefore, we believe that such flexible proton responsive ligand-substituted metal complexes can be promising for base free CO2 hydrogenation reactions.

Graphical abstract: Flexible proton-responsive ligand-based Mn(i) complexes for CO2 hydrogenation: a DFT study

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Article information


Submitted
26 Dec 2017
Accepted
13 Apr 2018
First published
13 Apr 2018

Phys. Chem. Chem. Phys., 2018,20, 12535-12542
Article type
Paper

Flexible proton-responsive ligand-based Mn(I) complexes for CO2 hydrogenation: a DFT study

K. S. Rawat and B. Pathak, Phys. Chem. Chem. Phys., 2018, 20, 12535
DOI: 10.1039/C7CP08637G

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