Objectif
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.
Thème(s)
Appel à propositions
Data not availableRégime de financement
Data not availableCoordinateur
34095 Montpellier
France