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Extending MEDT SIGNED

Extending the Molecular Electron Density Theory

Total Cost €

0

EC-Contrib. €

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Partnership

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Project "Extending MEDT" data sheet

The following table provides information about the project.

Coordinator
UNIVERSITAT DE VALENCIA 

Organization address
address: AVENIDA BLASCO IBANEZ 13
city: VALENCIA
postcode: 46010
website: www.uv.es

contact info
title: n.a.
name: n.a.
surname: n.a.
function: n.a.
email: n.a.
telephone: n.a.
fax: n.a.

 Coordinator Country Spain [ES]
 Total cost 232˙497 €
 EC max contribution 232˙497 € (100%)
 Programme 1. H2020-EU.1.3.2. (Nurturing excellence by means of cross-border and cross-sector mobility)
 Code Call H2020-MSCA-IF-2018
 Funding Scheme MSCA-IF-GF
 Starting year 2019
 Duration (year-month-day) from 2019-06-17   to  2022-06-16

 Partnership

Take a look of project's partnership.

# participants  country  role  EC contrib. [€] 
1    UNIVERSITAT DE VALENCIA ES (VALENCIA) coordinator 232˙497.00
2    MCMASTER UNIVERSITY CA (HAMILTON) partner 0.00

Map

 Project objective

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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The information about "EXTENDING MEDT" are provided by the European Opendata Portal: CORDIS opendata.

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