An Active Site Model and the Catalytic Activity Mechanism of the new Fullerene-Based Catalyst - (η2-C60)Pd(PPh3)2

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Abstract
A theoretical description of the adsorption of acetylene molecules on palladium-phosphine fullerene complexes has been developed based on the results of ab initio quantum chemical calculations. This process can be considered as a model of the preliminary stage of C[dbnd]C triple bond scission in acetylene compounds. the HF, LSDA, BPW91, B3LYP, and MP2 levels of theory with different basis sets were employed in the theoretical predictions. the calculations were performed for the cluster model of the active site. Based on the performed calculations and experimental data one can conclude that the preliminary interactions of the catalyst with the substrate facilitates the interaction of the complex substrate-catalyst with H2 by decreasing the energy barrier. the theoretical results indicate that it is possible to explain this effect without including solvent interactions into the model system.