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Charge transfer and electron backdonation in metallofullerenes encapsulating NSc3 |
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| Authors: | Dan Liu Frank Hagelberg Sung Soo Park |
| Institution: | aComputational Center for Molecular Structure and Interactions, Department of Physics, Atmospheric Sciences and General Science, Jackson State University, 1400 J.R. Lynch Street, Jackson, MS 39217, United States bComputer-Aided Engineering Group, Samsung Electro-Mechanic Co. Ltd., Suwon, South Korea |
| Abstract: | Orbital interaction analysis is employed to understand the complex charge transfer mechanism operative in endohedral metallofullerenes of composition NSc3@Cn (n = 68, 78). This phenomenon combines substantial electron transfer from the core to the cage with electron backdonation, involving the interaction between the occupied orbitals of the negatively charged cage and the unoccupied d orbitals of the positively charged core. This electron backdonation differs fundamentally from conventional orbital hybridization, which takes place primarily between the HOMO of the metal core and the LUMO of the fullerene cage. These findings imply the pronounced stability of NSc3@Cn (n = 68, 78), especially for NSc3 encapsulated in the non-IPR C68 enclosure, as experimentally established. |
| Keywords: | Fullerenes Metallofullerenes Electron transfer Backdonation |
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