Browsing Institut de Química Computacional (fins al 2013) by Subject "547"

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Analysis of chemical bonding and aromaticity from electronic delocalization descriptors

Feixas Geronès, Ferran (Date of defense: 2011-02-04)

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 ...

Theoretical study of catalytic reactions of carbenes: haptotropic rearrangements and the Dötz reaction

Jiménez Halla, José Óscar Carlos (Date of defense: 2009-10-16)

En aquesta tesi s'han estudiat mecanismes de reaccions de cicloanulació en carbens de Fischer a través de mètodes teòrics, concretament fent servir el nivell de teoria B3LYP/(Wachters' basis / 6-31G**). Els alcoxi- i amino ...