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

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).