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

Autori
Gomzi, Vjeran ; Matanović, Ivana ; Došlić, Nađa

Vrsta, podvrsta i kategorija rada
Sažeci sa skupova, sažetak, znanstveni

Skup
3rd International Meeting on Computational Solutions in the Life Sciences

Mjesto i datum
Primošten, Hrvatska, 01.09.2009. - 05.09.2009

Vrsta sudjelovanja
Poster

Vrsta recenzije
Međunarodna recenzija

Ključne riječi
Fe-dihydrogen complex, DFT study

Sažetak
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.

Izvorni jezik
Engleski

Znanstvena područja
Fizika, Kemija

POVEZANOST RADA