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Into the role of unsaturated trinuclear metal carbonyls in the formation of [M3(2,3-bpp)(CO)10] with M=Ru, Os: A DFT stability analysis and electronic structure
| dc.contributor.author | Paredes-Gil, Katherine | |
| dc.contributor.author | Galarza, Esperanza | |
| dc.contributor.author | Aguilar-Hurtado, José Y. | |
| dc.contributor.author | Solís-Céspedes, Eduardo | |
| dc.contributor.author | Páez-Hernández, Dayán | |
| dc.date.accessioned | 2024-07-30T19:14:17Z | |
| dc.date.available | 2024-07-30T19:14:17Z | |
| dc.date.issued | 2023 | |
| dc.identifier.uri | http://repositorio.ucm.cl/handle/ucm/5519 | |
| dc.description.abstract | The metal carbonyl clusters have been recognized as one of the most successful organometallic complexes with extensive catalytic applications. In this paper, we carried out a DFT study of the stability, electronic structure and thermodynamic properties of the intermediates [M3(CO)11] and [M3(CO)10] in the synthesis of [M3(2,3-bpp)(CO)10] (M=Ru and Os). CO binding energy analysis revealed that [M3(CO)10(μ-CO)], [Ru3(CO)8(μ-CO)2] and [Os3(CO)6(μ3-CO)2(μ-CO)2] are the most stables compounds due to the presence of bridge carbonyls which favor a covalent interaction. Sigma donation from the carbonyl to metal d orbital is the most significant contribution. Moreover, spectroscopic and computational studies indicated that [Ru3(2,3-bpp)(CO)10] is in good agreement with the analogues osmium complex. Regarding the pathway associated to the formation of [M3(2,3-bpp)(CO)10] we have found that the determinant step is the dissociation of a second CO axial into [M3(CO)10(μ-CO)]. Thus, unsaturated metal carbonyl intermediates exert a thermodynamic and kinetically control as consequence of the orbital reorganization. | es_CL |
| dc.language.iso | en | es_CL |
| dc.rights | Atribución-NoComercial-SinDerivadas 3.0 Chile | * |
| dc.rights.uri | http://creativecommons.org/licenses/by-nc-nd/3.0/cl/ | * |
| dc.source | Journal of Cluster Science, 34, 2405-2416 | es_CL |
| dc.subject | Carbonyl clusters | es_CL |
| dc.subject | Density functional theory | es_CL |
| dc.subject | Energy decomposition analysis | es_CL |
| dc.title | Into the role of unsaturated trinuclear metal carbonyls in the formation of [M3(2,3-bpp)(CO)10] with M=Ru, Os: A DFT stability analysis and electronic structure | es_CL |
| dc.type | Article | es_CL |
| dc.ucm.facultad | Facultad de Medicina | es_CL |
| dc.ucm.indexacion | Scopus | es_CL |
| dc.ucm.indexacion | Isi | es_CL |
| dc.ucm.uri | springerlink.ucm.elogim.com/article/10.1007/s10876-022-02389-1 | es_CL |
| dc.ucm.doi | doi.org/10.1007/s10876-022-02389-1 | es_CL |
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