Analysis of chemical bonding and aromaticity from electronic delocalization descriptors

  1. Feixas Geronès, Ferran
Dirigida por:
  1. Miquel Solà Puig Director/a
  2. Jordi Poater Teixidor Director/a
  3. Eduard Matito Director/a

Universidad de defensa: Universitat de Girona

Fecha de defensa: 04 de febrero de 2011

Tribunal:
  1. Manuel Yáñez Montero Presidente/a
  2. Marcel Swart Secretario/a
  3. José Javier López Pestaña Vocal
  4. Paul Geerlings Vocal
  5. Xavier Fradera Llinàs Vocal

Tipo: Tesis

Teseo: 311564 DIALNET lock_openTDX editor

Resumen

Interactions between electrons determine the structure and properties of matter from molecules to solids. Therefore, the understanding of the electronic structure of molecules will enable us to extract relevant chemical information. In the first part of this thesis, we focus our attention on the analysis of chemical bonding by means of the Electron Localization Function (ELF) and the Domain-Averaged Fermi Hole analysis (DAFH). In the second part, we assess the performance of some indicators of aromaticity by analyzing their advantages and drawbacks. We propose a series of tests based on well-known aromaticity trends that can be applied to evaluate the aromaticity of current and future indicators of aromaticity in both organic and inorganic species. Moreover, we investigate the nature of electron delocalization in both aromatic and antiaromatic systems in the light of Hückel’s (4n + 2) rule. Finally, we analyze the phenomenon of multiple aromaticity in all-metal clusters.