Description du projet
Évolution de la théorie de la densité d’électrons moléculaires pour étudier les réactions des molécules organiques
La rupture et la formation de liaisons chimiques dans les réactions chimiques sont associées à l’épuisement et à l’accumulation de la densité électronique entre les atomes. La théorie de la densité d’électrons moléculaires récemment proposée définit le rôle des changements de densité d’électrons dans la réactivité des molécules organiques. S’appuyant sur les nouvelles connaissances chimiques obtenues par l’application de cette théorie aux réactions péricycliques et aux réactions de cycloaddition 1,3-dipolaire, le projet Extending MEDT, financé dans le cadre du programme Actions Marie Skłodowska-Curie, vise à développer davantage la théorie de la densité des électrons moléculaires et à concevoir des outils de calcul plus précis. Le but ultime du projet est de prouver que cette théorie à la meilleure pour décrire la réactivité chimique des molécules organiques.
Objectif
Revealing why and how reactions take place is the essential goal for fundamental investigations of chemical reactivity. The breaking and forming of chemical bonds in a chemical reaction is directly associated with the depletion and accumulation of electron density between atoms. In the recently proposed Molecular Electron Density Theory (MEDT), the origin of chemical reactivity is deduced directly from the changes of electron density, as analysed by well-established quantum-chemical tools. This contrasts with typical approaches (e.g. molecular-orbital theory), where chemical reactivity is inferred, indirectly, from mathematical entities that are not directly associated with changes in electron density. Building on the new chemical insights obtained by the application of MEDT to pericyclic reactions and 1,3-dipolar cycloaddition reactions, the principle goals of this project are (a) to develop and extend MEDT to additional electron-density-based quantum chemical tools and more accurate types of computations and (b) to convince physical and organic chemists that MEDT is preferable to traditional methods for the rationalisation of chemical reactivity. To achieve the second goal, we will revisit traditional chemical concepts, many of which were proposed even before the development of modern quantum chemistry, and assess whether they are consistent with observed electron density changes. We will also explore applications of MEDT, both to traditional textbook reactions in organic chemistry and to the intricate reaction pathways associated with prebiotic chemistry, especially the prebiotic syntheses of imidazole, nucleotides, and other touchstone prebiotic molecules. By these means, we shall establish MEDT as a new paradigm for interpreting chemical reactivity, based on the experimentally observable electron density.
Champ scientifique
Programme(s)
Régime de financement
MSCA-IF-GF - Global FellowshipsCoordinateur
46010 Valencia
Espagne