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

Author(s): Maurizio D`Auria .

Journal Name: Letters in Organic Chemistry

Volume 13 , Issue 5 , 2016

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Abstract:

Background: Recently a new index, D, has been introduced to quantitatively describe the aromatic properties of an organic compound.

Methods: The D index was calcuted optimizing the structure of the selected compound and examining the energy of π orbitals.

Results: The index D shows to correlate with NICS of pentaatomic heterocyclic compounds. Several correlations were found depending on the nature, number and relative position of the heteroatoms. The same type of correlations were found by using ASE to correlate with NICS.

Conclusion: The D index confirms to be able to describe the aromatic character of pentaatomic aromatic compounds.

Keywords: Aromaticity, ASE, DFT, NICS, occupied π orbitals.

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Article Details

VOLUME: 13
ISSUE: 5
Year: 2016
Page: [368 - 373]
Pages: 6
DOI: 10.2174/157017861305160802125743
Price: $58

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