On Some Complexes of Allyl Derivatives of C60 Fullerene: Simulation of Molecular and Electron Structure by DFT

• Published in: Fullerenes, nanotubes, and carbon nanostructures nanotubes, and carbon nanostructures, 2005-01, Vol.12 (1-2), p.431-435
• Main Authors: Stankevich, Ivan V., Chistyakov, Anatolii L.
• Format: Article
• Language: English
• Subjects: Allyl complex; Bond energy; Carbon cage; DFT; Exchange-correlation potential; fullerene; Transition metal complexes
• ISSN: 1536-383X; 1536-4046
• DOI: 10.1081/FST-120027203

The problem of existence of η 3 -π-complexes of transition metal atoms with the allyl type derivatives C 60 X 3 of C 60 fullerene is discussed. It is shown that complexes C 60 X 3 Co(CO) 3 (X = H, F, Cl, Br), C 60 H 3 NiC 5 H 5 , C 60 H 3 Fe(CO)C 5 H 5 , where three atoms X are bound to the C atoms of fullerene in the α-positions relative to the same five-membered ring in the C 60 fullerene, must be sufficiently stable. In these complexes the metal atoms are η 3 -π-bound to the fullerene cage. In contrast to this, the metal atoms with the same allyl type C 60 H 3 derivative of C 60 fullerene in the C 60 H 3 Li and C 60 H 3 FeC 5 H 5 complexes are η 5 -π-coordinated to the carbon cage. Calculations were carried out by the DFT with the exchange-correlation potential by Perdew-Burke-Ernzerhow.