A New Index for the Estimation of the Aromatic Character - VI

The aromaticity index D, usually obtained by using DFT/B3LYP/6-311G+(d,p) theoretical method, was tested using different basis sets: aug-cc-pVDZ, aug-cc-pVTZ, aug-cc-pVQZ, LanL2DZ, LanL2MB, SDD, DGTZVP, and DGDZVP2 were used. The results showed the D values are not largely sensible to the variation of the basis set. D values were correlated to ERE and ASE. The best correlation between D and ERE was obtained by using aug-cc-pVTZ basis set. The best correlation between D and ASE was obtained by using LanL2MB in the case of monocyclic compounds, and by using 6-311G+(d,p) in the case of polycyclic compounds.