Abstract
The electronic structure of the PdCO complex interacting with a neutral or ionic Na center has been studied by means of SCF-CI calculations. The neutral PdCONa complex is found to be only slightly more stable (about 25 kJ mol −1) than the PdCO + Na system when the sodium atom directly interacts with the carbonyl group, while repulsion occurs when the sodium atom interacts with the Pd atom as in NaPdCO. An energetically much more favorable situation is found for the case in which the PdCO complex is perturbed by a Na + ion. The [PdCONa] + complex shows an extra stabilization of 63–92 kJ mol −1, accompanied by an increase in the CO and a decrease in the PdC distances, with respect to the unaffected PdCO complex. The main effect of the Na + ion seems to be of an electrostatic nature, bringing the CO molecule toward an enhanced donor and acceptor capability. Similarities between the electronic structure and the minimum geometries computed for the [PdCONa] + complex and those characteristic of a CO molecule adsorbed on an alkali-promoted Catalyst are Suggested.
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