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

页码：99 / 105

页数：7

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