Estudi dels processos d'isomerització entre derivats del butalè, del p-benzí i l'endiï

Abstract

This work has been focused on the computational study of three organic systems, butalene, 1.4-didehydrobenzene and enediyne, the three compounds are structural isomers. The objectives of this study are based on the analysis of a) the energy difference between the singlet and triplet state, b) energy isomerization and c) the different transition states between the differents systems. Molecules with a low energy gap between singlet and triplet states are interesting, since they can be potentially used in computers and other electronic devices that use memory. Isomerization energies are indicators that help to determine how much is the reaction displaced towards a given isomer. And the transition states are interesting to know the activation energy, a key parameter to determine whether the reaction is allowed