Objective
Among the most widely used methods for the catalytic asymmetric formation of the carbon-carbon bond are Diels-Alder reactions. The hetero-Diels-Alder (HDA) reaction between 1,3-dienes and carbonyl compounds provides a perfect access to dihydropyranone and dihydropyran derivatives, a class of compounds extensively utilized in the total synthesis of sugars.
The main target of this project is to construct highly selective and reactive chiral catalysts for HDA reactions. Experimentally observed but unexplained l igand-dependent catalytic properties of several chiral salen complexes for enantioselective [4+2] cyclo addition of buta-1,3-dienes to alkyl glyoxylates constitute an interesting case for proposed theoretical study.Due to the size of the system this calls f or the implementation of a QM/MM (DFT/Amber) computational strategy that can be correctly applied to determine the molecular mechanism of different variants of HDA cyclo addition reaction.
These studies are expected to explain how the coordination of Lewis acids will affect transition-state conformations in the cyclo addition reactions. Next step will be to introduce some modifications to salen chiral ligands trying to deduce the role of these substituents in determining enantioselective discrimination. Of particular interest is how the steric and electronic factors will affect the reaction mechanism, as it will provide us with some information about the possible architecture of catalyst. Then, we shall analyse the physical nature of intermolecular interactions of catalyst's ligands with reactants using Differential Transition State Stabilisation approach.
This opens a possibility to obtain, in a fully non-empirical way, contributions of particular ligand to the catalytic field. Our knowledge about the optimal molecular environment for each HDA reaction variant will serve as a base for the construction and screening of the best candidates for ligands in the cyclo addition reaction.
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 organic reactions
- social sciences sociology social issues social inequalities
- natural sciences chemical sciences catalysis
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Programme(s)
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Multi-annual funding programmes that define the EU’s priorities for research and innovation.
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.
Call for proposal
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Procedure for inviting applicants to submit project proposals, with the aim of receiving EU funding.
FP6-2002-MOBILITY-11
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Funding Scheme
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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.
Coordinator
WROCLAW
Poland
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.