C70(CF3)12两种异构体的制备、晶体学表征及理论研究
Preparation, crystallographic characterization and theoretical study of two isomers of C70(CF3)12.
作者信息
Ignat'eva Daria V, Goryunkov Alexey A, Tamm Nadezhda B, Ioffe Ilya N, Avdoshenko Stanislav M, Sidorov Lev N, Dimitrov Anton, Kemnitz Erhard, Troyanov Sergey I
机构信息
Chemistry Department, Moscow State University, Leninskie Gory, 119992 Moscow, Russia.
出版信息
Chem Commun (Camb). 2006 Apr 28(16):1778-80. doi: 10.1039/b518422c. Epub 2006 Mar 17.
DOI:10.1039/b518422c
PMID:16609802
Abstract
Two isomers of C70(CF3)12 have been isolated from a mixture obtained by trifluoromethylation of C70 with CF3I; their molecular structures determined by X-ray crystallography are in good agreement with the results of theoretical DFT calculations for the most stable C70(CF3)12 isomers.
摘要
从通过C70与CF3I进行三氟甲基化反应得到的混合物中分离出了C70(CF3)12的两种异构体；通过X射线晶体学确定的它们的分子结构与最稳定的C70(CF3)12异构体的理论密度泛函理论（DFT）计算结果高度吻合。
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