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

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

Phys Chem Chem Phys. 2023 Aug 23;25(33):22512-22522. doi: 10.1039/d3cp02516k.

Authors

Maxime Ferrer^{1

2}, Ibon Alkorta¹, José Elguero¹, Josep M Oliva-Enrich³

Affiliations

¹ Instituto de Química Médica (CSIC), Juan de la Cierva, 3, E-28006 Madrid, Spain. ibon@iqm.csic.es.
² PhD Program in Theoretical Chemistry and Computational Modeling, Doctoral School, Universidad Autónoma de Madrid, 28049 Madrid, Spain.
³ Instituto de Química-Física Blas Cabrera (CSIC), Serrano, 119, E-28006 Madrid, Spain.

PMID: 37581605
DOI: 10.1039/d3cp02516k

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).