Conceptual and computational DFT in the study of aromaticity

The importance of conceptual and computational density functional theory (DFT) in the study of aroamticity was discussed. Aromaticity was described as a useful quantity in the rationalization of structure, stability and reactivity of many molecules. The compounds with exalted paramagnetic susceptibility were stated to be antiaromatic. DFT made use of the electron density approach and the properties derived from the density such as the electron localization function and the local ionization potential for the quantification of aromaticity.