An analysis of the structure of fullerene C70 by quantum-chemical methods

被引：25
|
作者：
Zverev, V. V. [1 ]
Kovalenko, V. I. [1 ]
机构：
[1] Russian Acad Sci, Kazan Res Ctr, Arbuzov Inst Organ & Phys Chem, Kazan 420083, Russia
来源：
RUSSIAN JOURNAL OF PHYSICAL CHEMISTRY | 2006年 / 80卷 / 01期
关键词：
D O I：
10.1134/S003602440601016X
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
Hartree-Fock and density functional theory calculations showed that the B, C, D, and E fullerene C-70 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 C-70 atoms were jointly analyzed. Most attention was given to the acoplanarity of hexagons E in the aromatic belt.
引用
收藏
页码：99 / 105
页数：7
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