On the use of energy decomposition analyses to unravel the origin of the relative stabilities of isomers
- Autores: Majid El Hamdi Lahfid
- Directores de la Tesis: Jordi Poater Teixidor (dir. tes.), Miquel Solà i Puig (dir. tes.)
- Lectura: En la Universitat de Girona ( España ) en 2013
- Idioma: inglés
- Tribunal Calificador de la Tesis: Carlos Alemán Llansó (presid.), Sílvia Simon Rabasseda (secret.), Paola Belanzoni (voc.)
- Materias:
- Enlaces
- Tesis en acceso abierto en: TDX
- Resumen
Structural isomers are molecules that have the same number and type of atoms but arranged in different manner. The isomerization energy is the energy difference between two isomers, i.e. the energy cost corresponding to the transformation of one isomer into another. In this thesis, the PhD student has focused on isomers that can be built from the same fragments, but simply connecting them differently, with a new methodology called "turn-upside-down." Basically one starts with the same two fragments and they are connected in different way to build the two isomers. Later, the energies involved in the bonding between the fragments are studied by an energy decomposition analysis in order to find the reason for the difference in stability between the two isomers. The computational results obtained have allowed us to justify the energy of isomerization of organic or inorganic or organometallic compounds
