Theoretical study on the effect of carbon dioxide solubility by substituted anilines

초록

Aniline was selected as a substrate to study the effect of various functional groups on carbon dioxide adsorption. Physisorption is considered using the MP2/6-311++g(d,p)// HF/6-311++g(d,p) and BSSE is considered with "counterpoise" method. Effect of chain length, electron-withdrawing, and - donating groups on benzene ring were studied. Electron-donating group is favorable to carbon dioxide adsorption: the more this group, the higher binding energy. Electron-withdrawing group is bad for carbon dioxide adsorption, reducing binding energy. Details of calculation, functional groups, binding energy will be presented.