%0 Journal Article
%T Compactness Aromaticity of Atoms in Molecules
%A Mihai V. Putz
%J International Journal of Molecular Sciences
%D 2010
%I MDPI AG
%R 10.3390/ijms11041269
%X 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 a 0 3 for Hydrogen is provided, where a 0 is the Bohr radius; a polarizability based¨Caromaticity 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.
%K chemical reactivity principles
%K polarizability
%K electronegativity
%K chemical hardness
%K quantum semi-empirical methods
%K quantum ab initio methods
%K aromaticity rules
%U http://www.mdpi.com/1422-0067/11/4/1269