Evaluation of Slight Changes in Aromaticity through Electronic and Density Functional Reactivity Theory-Based Descriptors
Rodrigo Báez‐Grez, Ricardo Pino‐Rios
Abstract
). Furthermore, reactivity indices based on chemical reactivity and the information-theoretic (reactivity) approach are para-linear response (PLR), Shannon entropy, Fisher information, and Ghosh-Berkowitz-Parr (GBP) entropy. The results obtained show that the delocalization-based indicators present a high sensitivity to slight changes in aromaticity and that the reactivity criterion can be considered as a complementary tool for the study of this phenomenon, even when these changes are minimal. These results encourage the use of multiple indicators for a complete understanding of aromaticity in various chemical compounds.
Topics & Concepts
AromaticityDensity functional theoryReactivity (psychology)Computational chemistryChemistryOrganic chemistryMoleculeMedicineAlternative medicinePathologySynthesis and Properties of Aromatic CompoundsGraph theory and applicationsOrganic Chemistry Cycloaddition Reactions