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-borataanthraceneand cis and trans diboratapentacene)and CO2 has been carried out at M06-2X computational level. The influence of counterion (potassium cation),...

A multi-FLP approach for CO2 capture: investigating nitrogen, boron, phosphorus and aluminium doped nanographenes and the influence of a sodium cation

“…S5, ESI †). 32,52 The comparison of the energy profiles with and without Na + in the same NG system shows that the presence of the cation reduces the relative energy of the stationary points with the exception of TS1 of Al 3 P 3 -NG, 10 kJ mol À1 less stable in the presence of the cation.…”

“…This computational procedure gives similar results to the ones provided by the DLPNO-CCSD(T) computational level in the reaction of other FLPs with CO 2 . 52 The frequency calculations at the M06-2X/6-31+G(d) computational level were also used to obtain the enthalpy and entropy corrections.…”