Spectra and structures of the Pdm-CO complexes: An infrared matrix isolation and density functional study
| Autor: | Mahmoud Ibrahim, Mohammad Esmaïl Alikhani, S.M.O. Souvi, Benoît Tremblay |
|---|---|
| Přispěvatelé: | De la Molécule aux Nanos-objets : Réactivité, Interactions et Spectroscopies (MONARIS), Institut de Chimie du CNRS (INC)-Sorbonne Université (SU)-Centre National de la Recherche Scientifique (CNRS), Institut de Radioprotection et de Sûreté Nucléaire (IRSN) |
| Jazyk: | angličtina |
| Rok vydání: | 2019 |
| Předmět: |
Materials science
chemistry.chemical_element 010402 general chemistry 01 natural sciences DFT carbon monoxide Neon 0103 physical sciences Molecule [CHIM.COOR]Chemical Sciences/Coordination chemistry Physical and Theoretical Chemistry cluster Spectroscopy Valence (chemistry) 010304 chemical physics Matrix isolation matrix isolation Diatomic molecule Atomic and Molecular Physics and Optics 0104 chemical sciences [CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry chemistry Chemical bond infrared Physical chemistry Density functional theory Ground state Palladium |
| Zdroj: | Journal of Molecular Spectroscopy Journal of Molecular Spectroscopy, Elsevier, 2019, 361, pp.8-15. ⟨10.1016/j.jms.2019.05.001⟩ |
| ISSN: | 0022-2852 1096-083X |
| Popis: | International audience; The Pd + CO reaction has been reinvestigated using deposition of ground state reagents in solid argon and neon and the formation of Pdm-CO (m = 2–4) and Pd2-(CO)2 molecules is evidenced by many absorption in the range of 2015–1700 cm−1. These bands are also accompanied by other signals in far-infrared. In argon, selective irradiation in visible leads to conversion between two Pd2-CO isomers distinguished by the stretching frequency of the diatomic CO: bridged T-shaped (νCO = 1856 cm−1) and end on (νCO = 2015 cm−1). The experimental data, with the help of isotopic effects, are fully supported by theoretical calculations with density functional theory. The nature of chemical bonding has been also discussed within the topological approach. It has been shown that the CO complex adapts his valence basins to the geometrical symmetry of Pdm-CO when interacting with Pdm clusters. |
| Databáze: | OpenAIRE |
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