Electronic structures of some of C84 fullerene isomers and the structures of their perfluoroalkyl derivatives

被引：7

作者：

Kovalenko, V. I. ^{[1
,2
]}

Tuktamysheva, R. A. ^{[2
]}

Khamatgalimov, A. R. ^{[1
]}

机构：

[1] Russian Acad Sci, Kazan Sci Ctr, AE Arbuzov Organ & Phys Chem Inst, Kazan 420088, Russia

[2] Kazan Natl Res Technol Univ, Kazan 420015, Russia

来源：

RUSSIAN JOURNAL OF PHYSICAL CHEMISTRY A | 2014年 / 88卷 / 01期

关键词：

C-84; fullerene; IPR isomers; electronic structure; pyramidality; radical addition; perfluoroalkyl addends; density functional theory; X-RAY; CAGE ISOMERS; DEFORMATION; STABILITY; PENTAGON; PROOF;

D O I：

10.1134/S0036024414010142

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：

The electronic structures of the pristine fullerene molecules have been shown for the first time to be is the most important factor affecting the distribution of addends in the addition reactions of perfluoroalkyl radicals R-F to C-84 fullerene, and most likely positions of addends on the fullerene core are hexagons with delocalized pi-bonds.

引用

页码：103 / 107

页数：5

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