Objective
A development of methods for C-H bond activation inalkanes for their selective catalytic functionalization undermild conditions is a challenging goal of modern chemistry. Theproposed project is devoted to a quantum chemical study of twomost significant types of the activation reactions: (a) alkaneoxidative addition to transition metal bare atoms, cluster andtheir complexes, and (b) selective alkane oxidationby O2 undercatalytic action of high-valence transition metal complexes. Thepotential energy surfaces for dihydrogen and methane oxidativeaddition to Pd2 cluster in the gas phase, as well as for methaneoxidation by (L)nFe(IV)=O will be computed by both ab initiohigh level and semiempirical quantum-chemical techniques.Quantum dynamic problems for these systems will be solved interms of the reaction path Hamiltonian approximation. Thecumulative rate constants, tunnelling contributions to those,and H/D kinetic isotope effects will be evaluated. The projectresults would be of paramount importance for understanding of thegeneral regularities of the catalytic processes. A rich andextensive experience of the European partners in the field of abinitio quantum-chemical calculations would be complemented withthat of the Russian groups in both the reaction path Hamiltonianconstruction and the quantum dynamics, that should be quitefavourable for a fruitful co-operation.
Fields of science (EuroSciVoc)
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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.
Topic(s)
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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.
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.
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Coordinator
34095 Montpellier
France
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.