A theoretical study of the reaction of borata derivatives of benzene, anthracene and pentacene with CO2

Maxime Ferrer; Ibon Alkorta; José Elguero; Josep M. Oliva-Enrich

doi:10.1039/D3CP02516K

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A theoretical study of the reaction of borata derivatives of benzene, anthracene and pentacene with CO₂†

Maxime Ferrer,^ab Ibon Alkorta,

*^a José Elguero^a and Josep M. Oliva-Enrich^c

Author affiliations

* Corresponding authors

^a Instituto de Química Médica (CSIC), Juan de la Cierva, 3, E-28006 Madrid, Spain
E-mail: ibon@iqm.csic.es

^b PhD Program in Theoretical Chemistry and Computational Modeling, Doctoral School, Universidad Autónoma de Madrid, 28049 Madrid, Spain

^c Instituto de Química-Física Blas Cabrera (CSIC), Serrano, 119, E-28006 Madrid, Spain

Abstract

A theoretical study of the reaction between several borataacenes (1-methylboratabenzene, 9-methyl-9-borataanthracene and cis and trans diboratapentacene) and CO₂ has been carried out at the M06-2X computational level. The influence of a counterion (potassium cation), the cation complexation by 18-crown-6-ether and solvent effects have been explored. The computational results predict anti/syn selectivity as found experimentally in the cis- and trans-diboratapentacene reaction with CO₂ (Baker et al., J. Am. Chem. Soc., 2023, 145, 2028).

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Article information

DOI: https://doi.org/10.1039/D3CP02516K
Article type: Paper
Submitted: 31 May 2023
Accepted: 03 Aug 2023
First published: 03 Aug 2023
This article is Open Access

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Phys. Chem. Chem. Phys., 2023,25, 22512-22522

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A theoretical study of the reaction of borata derivatives of benzene, anthracene and pentacene with CO₂

M. Ferrer, I. Alkorta, J. Elguero and J. M. Oliva-Enrich, Phys. Chem. Chem. Phys., 2023, 25, 22512 DOI: 10.1039/D3CP02516K

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