An analysis of the structure of fullerene C70 by quantum-chemical methods |
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| Authors: | V. V. Zverev V. I. Kovalenko |
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| Affiliation: | (1) Arbuzov Institute of Organic and Physical Chemistry, Kazan Research Center, Russian Academy of Sciences, ul. akademika Arbuzova 8, Kazan, 420083 Tatarstan, Russia |
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| Abstract: | Hartree-Fock and density functional theory calculations showed that the B, C, D, and E fullerene C70 cycles were not coplanar. The interrelation between acoplanarity and pyramidality of atoms was studied. The bond lengths, valence and torsion angles, and charges and chemical shifts of fullerene C70 atoms were jointly analyzed. Most attention was given to the acoplanarity of hexagons E in the aromatic belt. |
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