On electronegativity and chemical hardness relationships with aromaticity

Original Paper

Abstract

Quantitative structure aromaticity relationship studies on various aromatic, non-aromatic and anti-aromatic molecules are presented aiming for checking the predictor quality of finite-difference electronegativity and chemical hardness descriptors in aromaticity computations. The results show that the “aromaticity of peripheral topological path” may be well described by superior finite difference schemes of electronegativity and chemical hardness indices in certain calibrating conditions.

Keywords

QSArR TOPAZ algorithm Finite difference schemes PRECLAV software 

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Copyright information

© Springer Science+Business Media, LLC 2009

Authors and Affiliations

  1. 1.Center of Organic Chemistry “C. D. Nenitzescu” of Romanian AcademyBucharest - 6th SectorRomania
  2. 2.Laboratory of Computational and Structural Physical Chemistry, Chemistry DepartmentWest University of TimişoaraTimişoaraRomania

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