Quantifying aromaticity according to the energetic criterion

Mercedes Alonso Giner, Israel Fernández

Research output: Chapter in Book/Report/Conference proceedingChapter

Abstract

This chapter describes the most widely used methods to assess aromaticity according to the so-called energetic criterion. By means of representative examples, we critically review the different approaches, highlighting their main shortcomings to show the applicability and reliability of each energetic-based method. In addition, we summarize a number of applications of energetic-based indices to challenging systems and discuss the relationship between energetic and aromaticity indices rooted in the magnetic, electronic and reactivity criteria.
Original languageEnglish
Title of host publicationAromaticity: Modern Computational Methods and Applications
EditorsIsrael Fernández
PublisherElsevier
Number of pages30
ISBN (Print)9780128227237
Publication statusAccepted/In press - 2020

Keywords

  • aromaticity
  • energetic criterion
  • aromaticity descriptors
  • macrocyclic aromaticity

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