Ab initio accelerated molecular dynamics study of the hydride ligands in the ruthenium complex: Ru(H2)2H2(P(C5H9)3)2
| Autor: | Lauricella, Marco, Chiodo, Letizia, Ciccotti, Giovanni, Albinati, Alberto |
|---|---|
| Rok vydání: | 2019 |
| Předmět: |
Ab initio
General Physics and Astronomy chemistry.chemical_element Energy landscape 02 engineering and technology Hydride ligands Dihydrogen complex 010402 general chemistry 021001 nanoscience & nanotechnology Ab-initio molecular dynamics 01 natural sciences 0104 chemical sciences Ruthenium Molecular dynamics Crystallography chemistry Physical and Theoretical Chemistry 0210 nano-technology |
| Zdroj: | PCCP. Physical chemistry chemical physics 21 (2019): 25247–25257. doi:10.1039/C9CP03776D info:cnr-pdr/source/autori:Lauricella, Marco and Chiodo, Letizia and Ciccotti, Giovanni and Albinati, Alberto/titolo:Ab initio accelerated molecular dynamics study of the hydride ligands in the ruthenium complex: Ru(H2)2H2(P(C5H9)3)2/doi:10.1039%2FC9CP03776D/rivista:PCCP. Physical chemistry chemical physics (Print)/anno:2019/pagina_da:25247/pagina_a:25257/intervallo_pagine:25247–25257/volume:21 |
| ISSN: | 1463-9084 1463-9076 |
| DOI: | 10.1039/c9cp03776d |
| Popis: | The dihydrogen complex Ru(H2)2H2(P(C5H9)3)2 has been investigated, via ab initio accelerated molecular dynamics, to elucidate the H ligands dynamics and possible reaction paths for H2/H exchange. We have characterized the free energy landscape associated with the H atoms positional exchange around the Ru centre. From the free energy landscape, we have been able to estimate a barrier of 6 kcal mol-1 for the H2/H exchange process. We have also observed a trihydrogen intermediate as a passing state along some of the possible reaction pathways. |
| Databáze: | OpenAIRE |
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