Project description
Evolving molecular electron density theory for studying organic molecule reactions
The breaking and forming of chemical bonds in chemical reactions is associated with the depletion and accumulation of electron density between atoms. The recently proposed molecular electron density theory delineates the role of electron density changes in the reactivity of organic molecules. Building on the new chemical insights obtained by the application of this theory to pericyclic reactions and 1,3-dipolar cycloaddition reactions, the Extending MEDT project, funded under the Marie Skłodowska-Curie Actions programme, aims to further develop molecular electron density theory and design more precise computational tools. The project's ultimate goal is to prove that it is a preferable theory for describing the chemical reactivity of organic molecules.
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.
Fields of science (EuroSciVoc)
CORDIS classifies projects with EuroSciVoc, a multilingual taxonomy of fields of science, through a semi-automatic process based on NLP techniques. See: The European Science Vocabulary.
CORDIS classifies projects with EuroSciVoc, a multilingual taxonomy of fields of science, through a semi-automatic process based on NLP techniques. See: The European Science Vocabulary.
- natural sciences chemical sciences organic chemistry
- natural sciences chemical sciences physical chemistry quantum chemistry
- natural sciences biological sciences genetics nucleotides
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Programme(s)
Multi-annual funding programmes that define the EU’s priorities for research and innovation.
Multi-annual funding programmes that define the EU’s priorities for research and innovation.
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H2020-EU.1.3. - EXCELLENT SCIENCE - Marie Skłodowska-Curie Actions
MAIN PROGRAMME
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H2020-EU.1.3.2. - Nurturing excellence by means of cross-border and cross-sector mobility
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Topic(s)
Calls for proposals are divided into topics. A topic defines a specific subject or area for which applicants can submit proposals. The description of a topic comprises its specific scope and the expected impact of the funded project.
Calls for proposals are divided into topics. A topic defines a specific subject or area for which applicants can submit proposals. The description of a topic comprises its specific scope and the expected impact of the funded project.
Funding Scheme
Funding scheme (or “Type of Action”) inside a programme with common features. It specifies: the scope of what is funded; the reimbursement rate; specific evaluation criteria to qualify for funding; and the use of simplified forms of costs like lump sums.
Funding scheme (or “Type of Action”) inside a programme with common features. It specifies: the scope of what is funded; the reimbursement rate; specific evaluation criteria to qualify for funding; and the use of simplified forms of costs like lump sums.
MSCA-IF-GF - Global Fellowships
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Call for proposal
Procedure for inviting applicants to submit project proposals, with the aim of receiving EU funding.
Procedure for inviting applicants to submit project proposals, with the aim of receiving EU funding.
(opens in new window) H2020-MSCA-IF-2018
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Net EU financial contribution. The sum of money that the participant receives, deducted by the EU contribution to its linked third party. It considers the distribution of the EU financial contribution between direct beneficiaries of the project and other types of participants, like third-party participants.
46010 Valencia
Spain
The total costs incurred by this organisation to participate in the project, including direct and indirect costs. This amount is a subset of the overall project budget.