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To Bend or Not to Bend: Is CO2 Bending Required to Promote its Reduction?

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Abstract

C02 reduction is a process actively investigated in order to use C02 as a Cl feedstock for the chemical industry, yet this process is thermodynamically and. kinetically challenging.[2] While "Jo electrochemical studies, together with the analysis of the Walsh diagram of C02, proposed \ that bending the o-c-o angle is a requirement to promote the reduction of C02, this approach is only valid for single electron transfer (SETs) reactions. This paradigm does not apply to hydride-transfer-mediated reductions, for which new rules need to be devised. We propose here the use of the Activation Strain Model (ASM) as developed by Bickelhaupt et al. [3] to probe the reduction of C02 by BH3, with or without added organocatalysts, which leads to a decorrelation of the respective influences of electronic and steric parameters. We found that slight bending is indeed beneficial to promote C02 reduction, but that strong bending is detrimental to the process. Keys for the design of an optimal catalyst are provided.
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cea-02346348 , version 1 (05-11-2019)

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  • HAL Id : cea-02346348 , version 1

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Emmanuel Nicolas, Niklas von Wolff, Thibault Cantat. To Bend or Not to Bend: Is CO2 Bending Required to Promote its Reduction?. EuCOMC 2017, Jul 2017, Amsterdam, Netherlands. ⟨cea-02346348⟩
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