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Theoretical analysis of Fe(H)2(η2-H2) (PEtPh2)3 structure and energetics

The (eta)2-dihydrogen bound iron complex Fe(H)2(η2-H2) (PEtPh2)3 has been studied with of Density Functional Theory methods. Energies and geometries of the minima as well as transition-state structures for intramolecular dihydrogen-hydride exchange processes have been calculated in order to establish possible reaction mechanisms. Special care has been taken to model the rare property of this complex, staggered dihydrogen conformation with respect to the iron octahedral coordination found in inelastic neutron scattering experiments [1]. BY comparison with the experimental structure and available dihydrogen-hydride exchange energies for this and other transition metal (eta)2-dihydrogen complexes we were able to comment on the quality of the theoretical model as well as to give possible reasons for deviations from experimentaltal data.

Fe-dihydrogen complex, DFT study

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