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Modeling of the molecular and electronic structures of multiple-decker sandwich macromolecules with η5-π bonds on the basis of biscyclopentadienyl derivatives 60H10 of a C60 fullerene

Physics of the Solid State, 2001
The molecular and electronic structures of the (CpFe)2C60H10 complex of the D5d symmetry, where Cp is the \(^ \cdot C_5 H_5 \) cyclopentadienyl radical, are simulated using the ab initio Hartree-Fock-Roothaan method in the 3–21G basis set. In this complex, hydrogen atoms are attached to carbon atoms of the C60 fullerene which occupy α-positions with ...
E. G. Gal’pern, I. V. Stankevich, A. L. Chistyakov   +2 more
openaire   +2 more sources