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Extending MEDT

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Cerrado

Extending the Molecular Electron Density Theory

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 an... ver más

16/06/2022

232K€

Presupuesto del proyecto: 232K€

Líder del proyecto

UNIVERSITAT DE VALÈNCIA (ESTUDI GENERAL) No se ha especificado una descripción o un objeto social para esta compañía.

Sin perfil tecnológico

Fecha límite participación Sin fecha límite de participación.

Ver 3 Participantes

Financiación concedida El organismo H2020 notifico la concesión del proyecto el día 2022-06-16

MSCA-IF-2018: Individual Fellowships

I+D

Cerrada hace 6 años

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Información adicional privada

No hay información privada compartida para este proyecto. Habla con el coordinador.

3 Participantes

232.50K€ | Lider

MCMASTER UNIVERSITY

152.03K€ | Participante

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Duración del proyecto: 38 meses Fecha Inicio: 2019-03-27
Fecha Fin: 2022-06-16

Líder del proyecto

UNIVERSITAT DE VALÈNCIA (ESTUDI GENERAL) No se ha especificado una descripción o un objeto social para esta compañía.

Sin perfil tecnológico

Presupuesto del proyecto 232K€

Fecha límite de participación Sin fecha límite de participación.

Descripción del proyecto 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.

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