Sigma-pi separation of the electron localization function and aromaticity

The electron localization function (ELF) has been separated in its sigma and pi components. The topological analysis of the new ELFsigma and ELFpi functions has been used to quantify the concept of resonance. The highest bifurcation values of these functions describe in a correct way the aromaticity of classical ring molecules and some new aromatic compounds as B6CO6, Al-4(2-), and N-5(-). In the case of Al-4(2-), an important sigma delocalization contribution has been found, which is in agreement with previous interpretation. (C) 2004 American Institute of Physics.