Magnetic Behaviour of Transition Metal Complexes with Functionalized Chiral and C₆₀-Filled Nanotubes as Bridging Ligands: A Theoretical Study

摘要

Functionalized nanotubes are promising candidates to promote communication between paramagnetic centres at large distances through their highly delocalized π systems. Here, Density Functional Theory methods are employed to study the exchange coupling interaction between FeIII paramagnetic centres coordinated at terminal carboxylate ligands of functionalized nanotubes. Chiral nanotubes exhibit ferromagnetic coupling at long distances while non-chiral systems usually favor antiferromagnetic coupling. The inclusion of C₆₀ molecules inside the nanotube, resulting in peapod structures, in some cases causes dramatic changes in the coupling interactions and spin density.