Abstract
In this study, the density functional theory (DFT)-based Becke’s three parameter hybrid exchange functional and Lee–Yang–Parr correlation functional (B3LYP) and dispersion corrected B3LYP (B3LYP-D) calculations have been performed to predict the structure and stability of fullerene based endohedral sandwich complexes. The role of confinement on the structure of half-sandwich complex (i.e. (η5-Cp)Fe+ (Cp=cyclopentadienyl anion)) has also been probed using energy decomposition analysis. The standard redox potential has been calculated to understand the electrochemical property of newly designed endohedral sandwich complexes. Results have been compared with exohedral sandwich complexes and ferrocene.
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