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A density functional study of {η2-(X@C n )}ML 2 complexes with various cage sizes (C 60 , C 70 , C 76 , C 84 , C 90 , C 96 ), encapsulated ions (X = F−, 0, Li) and metal fragments (M = Pt, Pd) is performed, using M06/LANL2DZ levels of theory. The importance of π back-bonding to the thermodynamic stability of fullerene-transition metal complexes ({η2-(X@C n )}ML 2 ) and the effect of encapsulated ions, metal fragments and cage sizes on the π back-bonding are determined in this study. The theoretical computations suggest that π back-bonding plays an essential role in the formation of fullerene-transition metal complexes. The theoretical evidence also suggests that there is no linear correlation between cage sizes and π back-bonding, but the encapsulated Li+ ion enhances π back-bonding and F− ion results in its deterioration. These computations also show that a platinum center produces stronger π back-bonding than a palladium center. It is hoped that the conclusions that are provided by this study can be used in the design, synthesis and growth of novel fullerenetransition complexes.

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How Important is Metal-Carbon Back-Bonding for the Stability of Fullerene-Transition Metal Complexes? Role of Cage Sizes, Encapsulated Ions and Metal Ligands