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摘要
A new aromaticity index has been proposed based on the energy of pi orbital {-[pi(1) + Sigma(n)(2)(pi(1) - pi(n))]x10(3)}, where n is the number of occupied pi orbitals. Calculations have been performed on aromatic and heteroaromatic compounds using DFT method at B3LYP/6-311G+(d,p) level. This index has been tested on 6 pi electron compounds, on bicyclic and polycyclic aromatic compounds and compared with HOMA, the molar magnetic susceptibility (chi(M)), and the aromatic stabilization energy (ASE). In all the cases, a good correlation has been found.
- 出版日期2014
