Aromaticity: a historical concept with current relevance
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Keywords

aromacity
molecular descriptor
neural network
structural theory
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Copyright (c) 2010 Mercedes Alonso, Bernardo Herradón

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Abstract

Aromaticity is an essential concept in Chemistry, whose origin is linked to the birth of Organic Chemistry. Although aromaticity is difficult to define and quantify; it is generally accepted that it refers to stability, structure, magnetic properties and reactivity of many organic and inorganic compounds. However, its quantification is more problematic since there is not any “aromaticity unit” and this property is manifested in several ways; resulting in a variety of scales based on energetic, structural or magnetic criteria. Using neural networks, we have developed the first scale of aromaticity that takes into account the multidimensional character of this phenomenon.

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