On electronegativity and chemical hardness relationships with aromaticity

摘要

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