Palladium, electronic structure calculation

Early calculations for copper, palladium, and silver clusters were carried out by various investigators using the EH and CNDO methods, and among these is an attempt by Baetzold to take into account the effect of a carbon support on the electronic structure of a palladium cluster.In 1976, Messmer etal. compared the efficacies of the three methods of calcu-... 

Starting from the very reactive Pd2(dae)3 (dae = diallyl ether), " an alternative route to other carbene complexes of palladium(O) has been reported recently. These are of the type Pd(carbene)(77 -dae), with differently substituted imidazol-2-ylidene molecules. Theoretical calculations and five X-ray diffraction structures were undertaken to analyze the electronic and steric factors responsible for the unprecedented catalytic efficiency of these compounds in the telomerization reaction of 1,3-butadiene with alcohols to give alkyl octadienyl ethers. 

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