Next Article in Journal
Photoinduced Surface Relief Grating Formation for a Single Crystal of 4-Aminoazobenzene
Next Article in Special Issue
The Bondons: The Quantum Particles of the Chemical Bond
Previous Article in Journal
A Novel PARP Inhibitor L-2286 in a Rat Model of Impact Acceleration Head Injury: An Immunohistochemical and Behavioral Study
Article Menu

Export Article

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

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 / 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)
View Full-Text   |   Download PDF [567 KB, uploaded 19 June 2014]   |  

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. View Full-Text
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
Figures

This is an open access article distributed under the Creative Commons Attribution License (CC BY 3.0).

Scifeed alert for new publications

Never miss any articles matching your research from any publisher
  • Get alerts for new papers matching your research
  • Find out the new papers from selected authors
  • Updated daily for 49'000+ journals and 6000+ publishers
  • Define your Scifeed now

SciFeed Share & Cite This Article

MDPI and ACS Style

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

Show more citation formats Show less citations formats

Related Articles

Article Metrics

Article Access Statistics

1

Comments

[Return to top]
Int. J. Mol. Sci. EISSN 1422-0067 Published by MDPI AG, Basel, Switzerland RSS E-Mail Table of Contents Alert
Back to Top