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Extending the Molecular Electron Density Theory

Projektbeschreibung

Weiterentwicklung der Theorie der molekularen Elektronendichte zur Untersuchung der Reaktionen organischer Moleküle

Das Entstehen und Brechen chemischer Bindungen bei chemischen Reaktionen ist mit der An- und Abreicherung der Elektronendichte zwischen den Atomen verbunden. Die kürzlich vorgeschlagene Theorie der molekularen Elektronendichte beschreibt dabei die Rolle von Änderungen der Elektronendichte in Bezug auf die Reaktivität organischer Moleküle. Aufbauend auf den neuen chemischen Erkenntnissen, die durch die Anwendung dieser Theorie auf perizyklische Reaktionen und 1,3-dipolare Cycloadditionsreaktionen gewonnen wurden, verfolgt das im Rahmen der Marie-Skłodowska-Curie-Maßnahmen finanzierte Projekt Extending MEDT nun das Ziel, die Theorie der molekularen Elektronendichte weiterzuentwickeln und präzisere Recheninstrumente zu entwerfen. Letztendlich soll damit bewiesen werden, dass es sich hierbei um eine vorzuziehende Theorie zur Beschreibung der chemischen Reaktivität organischer Moleküle handelt.

Ziel

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.

Koordinator

UNIVERSITAT DE VALENCIA
Netto-EU-Beitrag
€ 232 497,60
Adresse
AVENIDA BLASCO IBANEZ 13
46010 Valencia
Spanien

Auf der Karte ansehen

Region
Este Comunitat Valenciana Valencia/València
Aktivitätstyp
Higher or Secondary Education Establishments
Links
Gesamtkosten
€ 232 497,60

Partner (1)