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

Compactness Aromaticity of Atoms in Molecules

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; in revised form: 8 March 2010 / Accepted: 8 March 2010 / Published: 26 March 2010
(This article belongs to the Special Issue Atoms in Molecules and in Nanostructures)
PDF Full-text Download PDF Full-Text [567 KB, uploaded 26 March 2010 15:33 CET]
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

Article Statistics

Load and display the download statistics.

Citations to this Article

Cite This Article

MDPI and ACS Style

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

AMA Style

Putz MV. Compactness Aromaticity of Atoms in Molecules. International Journal of Molecular Sciences. 2010; 11(4):1269-1310.

Chicago/Turabian Style

Putz, Mihai V. 2010. "Compactness Aromaticity of Atoms in Molecules." Int. J. Mol. Sci. 11, no. 4: 1269-1310.

Int. J. Mol. Sci. EISSN 1422-0067 Published by MDPI AG, Basel, Switzerland RSS E-Mail Table of Contents Alert