Crystal and molecular structures of fluorinated derivatives of C60 fullerene

被引：8
|
作者：
Neretin, IS [1 ]
Lyssenko, KA [1 ]
Antipin, MY [1 ]
Slovokhotov, YL [1 ]
机构：
[1] Russian Acad Sci, AN Nesmeyanov Organoelement Cpds Inst, Moscow 119991, Russia
来源：
RUSSIAN CHEMICAL BULLETIN | 2002年 / 51卷 / 05期
关键词：
fluorinated fullerenes; X-ray diffraction analysis; ab initio calculations;
D O I：
10.1023/A:1016012228913
中图分类号：
O6 [化学];
学科分类号：
0703 ;
摘要：
Two solvates of fluorinated derivatives of C-60 fullerene were studied by single-crystal X-ray diffraction analysis. The crystals of fluorinated fullerene solvate C60F18.C6H5Me belong to the monoclinic system with the unit cell parameters a = 11.532(2) Angstrom, b = 21.501(3) Angstrom, c = 16.261(2) Angstrom, beta = 101.798(5)degrees. The fluorinated fullerene molecule with the approximate symmetry C-3nu occupies a general position. The crystals of fluorinated fullerene solvate C60F48.2C(6)H(3)Me(3) belong to the cubic system (a = 23.138(2) Angstrom). The C60F48 molecule occupies the special position with the S-6 symmetry. The experimental molecular geometry agrees with the results of quantum-chemical calculations.
引用
收藏
页码：754 / 763
页数：10
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