An analysis of the structure of fullerene C70 by quantum-chemical methods
作者： V. V. Zverev , V. I. Kovalenko
DOI: 10.1134/S003602440601016X
关键词:
摘要: Hartree-Fock and density functional theory calculations showed that the B, C, D, E fullerene C70 cycles were not coplanar. The interrelation between acoplanarity pyramidality of atoms was studied. bond lengths, valence torsion angles, charges chemical shifts jointly analyzed. Most attention given to hexagons in aromatic belt.
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