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Int. J. Mol. Sci. 2010, 11(4), 1269-1310; doi:10.3390/ijms11041269
Article

Compactness Aromaticity of Atoms in Molecules

1,2
1 Laboratory of Computational and Structural Physical Chemistry, Chemistry Department, West University of Timişoara, Pestalozzi Street No.16, Timişoara, RO-300115, Romania 2 “Nicolas Georgescu-Roegen” Forming and Researching Center of West University of Timişoara, 4th, Oituz Street, Timişoara, RO-300086, Romania
Received: 26 January 2010 / Revised: 8 March 2010 / Accepted: 8 March 2010 / Published: 26 March 2010
(This article belongs to the Special Issue Atoms in Molecules and in Nanostructures)
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Abstract

A new aromaticity definition is advanced as the compactness formulation through the ratio between atoms-in-molecule and orbital molecular facets of the same chemical reactivity property around the pre- and post-bonding stabilization limit, respectively. Geometrical reactivity index of polarizability was assumed as providing the benchmark aromaticity scale, since due to its observable character; with this occasion new Hydrogenic polarizability quantum formula that recovers the exact value of 4.5 a03 for Hydrogen is provided, where a0 is the Bohr radius; a polarizability based–aromaticity scale enables the introduction of five referential aromatic rules (Aroma 1 to 5 Rules). With the help of these aromatic rules, the aromaticity scales based on energetic reactivity indices of electronegativity and chemical hardness were computed and analyzed within the major semi-empirical and ab initio quantum chemical methods. Results show that chemical hardness based-aromaticity is in better agreement with polarizability based-aromaticity than the electronegativity-based aromaticity scale, while the most favorable computational environment appears to be the quantum semi-empirical for the first and quantum ab initio for the last of them, respectively.
Keywords: chemical reactivity principles; polarizability; electronegativity; chemical hardness; quantum semi-empirical methods; quantum ab initio methods; aromaticity rules chemical reactivity principles; polarizability; electronegativity; chemical hardness; quantum semi-empirical methods; quantum ab initio methods; aromaticity rules
This is an open access article distributed under the Creative Commons Attribution License (CC BY 3.0).

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Putz, M.V. Compactness Aromaticity of Atoms in Molecules. Int. J. Mol. Sci. 2010, 11, 1269-1310.

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