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Title: Magnetic Behaviour of Transition Metal Complexes with Functionalized Chiral and C60-Filled Nanotubes as Bridging Ligands: A Theoretical Study
Author: Gómez Coca, Silvia
Ruiz Sabín, Eliseo
Keywords: Nanotubs
Teoria del funcional de densitat
Propietats magnètiques
Density functionals
Magnetic properties
Issue Date: 4-Dec-2015
Publisher: MDPI
Abstract: 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.
Note: Reproducció del document publicat a:
It is part of: Magnetochemistry, 2015, vol. 1, num. 1, p. 62-71
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ISSN: 2312-7481
Appears in Collections:Articles publicats en revistes (Química Inorgànica i Orgànica)

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