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

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HAL Id: cea-02346348

https://hal-cea.archives-ouvertes.fr/cea-02346348

Submitted on 5 Nov 2019

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To Bend or Not to Bend: Is CO2 Bending Required to

Promote its Reduction?

Emmanuel Nicolas, Niklas von Wolff, Thibault Cantat

To cite this version:

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�

(2)

Pl

To Bend or Not to Bend: Is COz Bending

Required to Promote its Reduction? [1]

Nicolas, E.; von Wolff, N.; Cantat, T.

LCMCE, NIMBE, CEA, CNRS, Université Paris-Saclay, France

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.

Lewis acid Lewis base FLP adducts

.,

[]

GJ

adducts adducts 6IJ c. +1

Me3N H2N/'o.BH2 H2P/'o.BH2 ~ g .. ·.âH~ BH3

1 \ 1 \ 1 '" 'lI1f'""It ri ... .r-nl

.I~'J;

o=c=cI

C-O C-O

O",C:::O cf' 0' ... ~~.

O=C-=if

A1H3

.

Me3P H2N""'AIH2 H2P/'..AlH2

-t.oJt l"l~I.N;I~·

1 \ C-O 1 \ C-O 1 Il'; ·l:Q:"d;1IjI:

O",C:::O 6' 0' ~"'n ", ,

..

,

..

1_"

'" 'h,

Figure 1 Adducts investigated (Ieft); Example of ASM results (right) 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.

[1] Nicolas, E.; von Wolff, N., Cantat, T., Submitted.

[2] Aresta, M. In Carbon Dioxide and Organometallics; Xiao-Bing, L., Ed.; Springer

International Publishing, 2016

[3] Wolters, L. P., Bickelhaupt, F. M.; WIREs Comput. Mol. Sci. S, 324 (2015).

E-mail: emmanuel.nicolas@cea.fr

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