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Rationally-designed Turbo reagents for Innovative Organometallics

This project aims to study the structure, dynamics, and reactivity of prominent alkali and alkaline-earth organometallics species by ab initio and multi-scale computational approaches. Main group organometallic compounds are cheap... ver más

30/06/2025

Innovasjon Norge

211K€

Presupuesto del proyecto: 211K€

Líder del proyecto

Innovasjon Norge No se ha especificado una descripción o un objeto social para esta compañía.

Fecha límite participación Sin fecha límite de participación.

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Financiación concedida El organismo HORIZON EUROPE notifico la concesión del proyecto el día 2022-08-31

HORIZON-MSCA-2021-PF-01-01: MSCA Postdoctoral Fellowships 2021 ExpectedOutcome:

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

2 Participantes

Innovasjon Norge

210.91K€ | Lider

UNIVERSITAET BERN

N.D. | Participante

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Duración del proyecto: 33 meses Fecha Inicio: 2022-08-31
Fecha Fin: 2025-06-30

Líder del proyecto

Innovasjon Norge No se ha especificado una descripción o un objeto social para esta compañía.

Presupuesto del proyecto 211K€

Fecha límite de participación Sin fecha límite de participación.

Descripción del proyecto This project aims to study the structure, dynamics, and reactivity of prominent alkali and alkaline-earth organometallics species by ab initio and multi-scale computational approaches. Main group organometallic compounds are cheap and mostly non-toxic; therefore, they are appealing to industrial processes and are employed today in an ever-growing list of reactions, including drug synthesis or fertilizer manufacturing. In fact, little is known about their molecular structures in solution and the mechanisms by which they react, hampering the development of more efficient reagents or experimental conditions. This is due to their highly fluxional nature, yielding a diversity of structures in fast equilibria controlled by the solvent. Ab initio molecular dynamics offers the best way to investigate these systems, as demonstrated by recent studies unveiling the structure of a pure Grignard reagent and its reaction with carbonyl substrates in a THF solution (Peltzer et al, JACS 2020). This project expands the horizon over considerably more challenging and intriguing members of the Grignard family, formed by mixing metals species or solvents, which show unexplained synergistic effects on reactivity and selectivity. First, the project will characterize the structures and reactivity (Mg-C bond formation) of mixed Mg/Li turbo-Grignard and turbo-Hauser reagents in solvent. Then, attention will be drawn on the recently discovered remarkable synergy produced by running the Grignard reaction in non-miscible mixture of organic and green deep eutectic solvents. By understanding the role of the mixed solvents for these reactions, the project aims to open the route for the design of cheaper and environmentally friendly experimental conditions. The project, carried out in collaboration with an international experimental leader will have a great positive impact on the applicant's career identifying him as one of the key players in the development of green efficient main group chemistry.

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