Analysis of chemical bonding and aromaticity from electronic delocalization descriptors
- Feixas Geronès, Ferran
- Miquel Solà Puig Doktorvater/Doktormutter
- Jordi Poater Teixidor Doktorvater/Doktormutter
- Eduard Matito Doktorvater/Doktormutter
Universität der Verteidigung: Universitat de Girona
Fecha de defensa: 04 von Februar von 2011
- Manuel Yáñez Montero Präsident/in
- Marcel Swart Sekretär/in
- José Javier López Pestaña Vocal
- Paul Geerlings Vocal
- Xavier Fradera Llinàs Vocal
Art: Dissertation
Zusammenfassung
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.