Computational Design of Quaterpyridine‐Based Fe/Mn–Complexes for the Direct Hydrogenation of CO 2 to HCOOH: A Direction for Atom‐Economic Approach
- 14 May 2018
- journal article
- research article
- Published by Wiley in ChemistrySelect
- Vol. 3 (18) , 5185-5193
Abstract
On the basis of first principle calculations, we propose a new class of earth‐abundant quaterpyridine complexes for the direct hydrogenation of CO 2 to HCOOH. The mechanistic studies reveal that the complexes are advantageous in many aspects. First of all, they can perform both in added‐base and base‐free conditions, the latter being atom‐economic as well as a greener way. Most effectively, the energy barrier for the heterolytic hydrogen cleavage and hydride transfer processes could easily be monitored by changing the π ‐acidic character of the axial ligand, solvent polarity of the medium and also by ligand modification through substitution.Keywords
Funding Information
- Council of Scientific
- Industrial Research (01(2916)/17/EMR-II)
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