A New Index for the Estimation of the Aromatic Character – V

Title:A New Index for the Estimation of the Aromatic Character – V

Volume: 12 Issue: 4

Author(s): Maurizio D’Auria

Affiliation:

Keywords: Aromaticity, ASE, ISE, benzene, naphthalene, pyridine.

Abstract: The aromaticity index D ={[π₁+∑₂ⁿ (π₁ – π ₂ )]₀ / [π₁+∑₂ⁿ (π₁ – π ₂ )]}× a , where π₁ ... π_n are the energy of the occupied molecular orbitals and a is the number of the cycles in the molecule, has been tested in the case of substituted hexaatomic aromatic compounds. The correlation between D and ASE in the case of substituted benzene derivatives is reported. Furthermore, the correlations between D and ISE in the case of substituted naphthalene and pyridine derivatives showed a good correlation.

Cite this article as:

D’Auria Maurizio, A New Index for the Estimation of the Aromatic Character – V, Letters in Organic Chemistry 2015; 12 (4) . https://dx.doi.org/10.2174/1570178612666150226225823