A theoretical study of the reaction of borata derivatives of benzene, anthracene and pentacene with CO 2 .

A theoretical study of the reaction between several borataacenes (1-methylboratabenzene, 9-methyl-9-borataanthracene and cis and trans diboratapentacene) and CO 2 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 CO 2 (Baker et al. , J. Am. Chem. Soc. , 2023, 145 , 2028).