A New Proposal for the Estimation of the Aromatic Character

作者：D' Auria Maurizio

来源：Letters in Organic Chemistry, 2013, 10(4): 277-282.

DOI：10.2174/1570178611310040009

• Aromaticity
• molecular orbitals
• DFT calculations

A new aromaticity index is proposed based on the energy of pi orbital [pi(1) + (pi(1) - pi(2)) + (pi(1) - pi(3))]. Calculations have been performed on aromatic and heteroaromatic compounds by using DFT method at B3LYP/6-311G+(d,p) level. This new index has been tested on 6 pi electron compounds and compared with the experimental resonance energy (ERE), the Bird index (I-x), the molar magnetic susceptibility (chi(M)), the aromatic stabilization energy (ASE), and the isomerization stabilization energy (ISE). In all the cases, a good correlation has been found.

• 出版日期2013-5