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Compactness Aromaticity of Atoms in Molecules
Laboratory of Computational and Structural Physical Chemistry, Chemistry Department, West University of Timişoara, Pestalozzi Street No.16, Timişoara, RO-300115, Romania
“Nicolas Georgescu-Roegen” Forming and Researching Center of West University of Timişoara, 4th, Oituz Street, Timişoara, RO-300086, Romania
Received: 26 January 2010; in revised form: 8 March 2010 / Accepted: 8 March 2010 / Published: 26 March 2010
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
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Putz, M.V. Compactness Aromaticity of Atoms in Molecules. Int. J. Mol. Sci. 2010, 11, 1269-1310.
Putz MV. Compactness Aromaticity of Atoms in Molecules. International Journal of Molecular Sciences. 2010; 11(4):1269-1310.
Putz, Mihai V. 2010. "Compactness Aromaticity of Atoms in Molecules." Int. J. Mol. Sci. 11, no. 4: 1269-1310.