Development, implementation and application of electronic structural descriptors to the analysis of the chemical bonding, aromaticity and chemical reactivity

Abstract

In the literature, several electronic descriptors based in the pair density or the density have been proposed with more or less success in their pratical applications. In order to be chemically meaningful the descriptor must give a definition of an atom in a molecule, or instead be able to identify some chemical interesting regions (such as lone pair, bonding region, among others). In this line, several molecular partition schemes have been put forward: atoms in molecules (AIM), electron localization function (ELF), Voronoi cells, Hirshfeld atoms, fuzzy atoms, etc. The goal of this thesis is to explore the density descriptors based on the molecular partitions of AIM, ELF and fuzzy atom, analyze the existing decriptors at several levels of theory, propose new aromaticity descriptors, and study its ability to discern between different mechanisms of reaction.