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Article Dans Une Revue Journal of Physical Chemistry A Année : 2019

Infrared Spectroscopic and Density Functional Theory Investigations of PdTi Heterodimer Reactivity with Carbon Monoxide Isolated in Solid Argon

Résumé

The reactivity of diatomic palladium-titanium toward carbon monoxide has been studied in solid argon by infrared spectroscopy (FTIR) in the carbonyl stretching frequency region. Our technique of sublimation of Ti and Pd atoms from two filaments heated separately allowed the identification of five new molecules. Small polynuclear carbonyl clusters, PdTi(CO) n (n=1-3) have been characterized on the basis of isotopic substitutions, metal atoms and CO concentration variations and irradiation effects. Selective irradiation in visible leads to conversion between two isomers distinguished by the stretching frequency of the diatomic CO: PdTiCO Ti-eo (ν CO =1908.4 cm-1) and PdTiCO Pd-eo (ν CO =2009.3 cm-1). The Density Functional Theory (DFT) calculations have been carried out to elucidate the geometrical and electronic structures and support the spectral assignments. The nature of the metal-carbon bonding has been discussed using the topology of the Laplacian of the electron density.
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Dates et versions

hal-02289354 , version 1 (16-09-2019)

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Mohamad Ibrahim, P. Soulard, Mohammad Esmaïl Alikhani, B. Tremblay. Infrared Spectroscopic and Density Functional Theory Investigations of PdTi Heterodimer Reactivity with Carbon Monoxide Isolated in Solid Argon. Journal of Physical Chemistry A, 2019, 123 (25), pp.5309-5316. ⟨10.1021/acs.jpca.9b03696⟩. ⟨hal-02289354⟩
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