Naslov
Hydrogen attachment and release in Fe(H)2(H2) (PEtPh2)3. Theoretical predictions.

Autori
Gomzi, Vjeran

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

Izvornik
8 th Regional Biophysics Conference Book of Abstracts / Majaron, Hana ; Čotar, Petra ; Koren, Monika ; Golmajer Zima, Neža - Ljubljana : Slovenian Biophysical Society, 2018

ISBN
978-961-90942-4-2

Skup
8th Regional Biophysics Conference (RBC2018)

Mjesto i datum
Zreče, Slovenija, 16.05.2018. - 20.05.2018

Vrsta sudjelovanja
Poster

Vrsta recenzije
Međunarodna recenzija

Ključne riječi
iron complex, hydrogen, DFT, potential-energy scan

Sažetak
A special class of hydrogen-binding metal complexes consists of complexes able to bind hydrogen molecules at one or more of their ligand positions. Some time ago, it has been found that one of the metal complexes with dihydrogen- binding capabilities is Fe(H)2(H2)(PEtPh2)3 [1]. More recently it has been predicted that this complex actually possesses two dihydrogen binding sites of almost the same energy [2]. It has been shown that its specific properties may be related to the asymmetry of the non-hydrogen ligands. Following this reasoning, the processes of binding and release of hydrogen molecule to the metal center in the complex have further been investigated. Here, the attachment and detachment of hydrogen molecule to the 5-coordinate and 6- coordinate complex respectively have been investigated theoretically by performing relaxed potential-energy scans. Ligand asymmetry seems to reflect on the different barrier energies for the approach to and detachment from the two possible dihydrogen ligand positions. This asymmetry further leads to the possible behavior best represented by hysteresis-like diagrams for the H2 approach and detachment at the two minima.

Izvorni jezik
Engleski

Znanstvena područja
Fizika, Interdisciplinarne prirodne znanosti

POVEZANOST RADA