Grups d'Investigació

GIUV2016-327

Molecular Electron Density Theory (MEDT) has recently been proposed as a new theory for the study of reactivity in organic chemistry. Within MEDT, reactivity in organic chemistry is studied through the quantum-mechanical analysis of the changes in electron density along the reaction path, as well as the energies required to reach the transition state structure, in order to understand the experimental results. The studies carried out in the context of MEDT allow the rejection of most of the concepts introduced in the last half century based on the analysis of molecular orbitals, and the introduction of new concepts that allow a modern rationalisation of reactivity in organic chemistry. In the present line of research, some theoretical models of reactivity such as the frontier molecular orbital theory and the distortion/interaction model, as well as several significant organic reactions such as cycloaddition reactions, are being reviewed and analysed within the context of MEDT, based on the only observable physical entity: the molecular electron density.

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• Desarrollo de nuevos conceptos en Quimica Organica basadas en el analisis de la densidad electronica molecular.

• Molecular Electron Density Theory.The Molecular Electron Density Theory is a new model of reactivity based on the analysis of changes in electron density during an organic reaction. This model will make it possible to discard existing models based on the analysis of molecular orbitals.
• Studies of organic reaction mechanisms.Theoretical studies of molecular mechanisms of organic reactions.
• Conceptual DFT.Development of new reactivity indices in organic chemistry within the field of conceptual density functional theory.

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• Organic Chemistry

• Molecular Electron Density Theory; Electron Localisation Function; non-covalenst interactions, Conceptual DFT
• Mecanismos de reacción; selectividad
• Indices de reactividad dentro de la teoría del funcional de la densidad conceptual