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全氟烷基(R)基团吸电子能力的实验与密度泛函理论研究:多环芳烃(PAH(R))的电子亲和能随R链长度增加而显著增加。

Experimental and DFT Studies of the Electron-Withdrawing Ability of Perfluoroalkyl (R ) Groups: Electron Affinities of PAH(R ) Increase Significantly with Increasing R Chain Length.

作者信息

San Long K, Spisak Sarah N, Dubceac Cristina, Deng Shihu H M, Kuvychko Igor V, Petrukhina Marina A, Wang Xue-Bin, Popov Alexey A, Strauss Steven H, Boltalina Olga V

机构信息

Department of Chemistry, Colorado State University, Fort Collins, Colorado, 80523, USA.

Department of Chemistry, University at Albany, State University of New York, Albany, New York, 12222, USA.

出版信息

Chemistry. 2018 Jan 26;24(6):1441-1447. doi: 10.1002/chem.201704868. Epub 2017 Dec 19.

DOI:10.1002/chem.201704868
PMID:29178382
Abstract

Two series of aromatic compounds with perfluoroalkyl (R ) groups of increasing length, 1,3,5,7-naphthalene(R ) and 1,3,5,7,9-corannulene(R ) , have been prepared and their electronic properties studied by low-temperature photoelectron spectroscopy (PES) (for gas-phase electron affinity measurements). These and many related compounds were also studied by DFT calculations. The data demonstrate unambiguously that the electron-withdrawing ability of R substituents increases significantly and uniformly from CF to C F to n-C F to n-C F .

摘要

已经制备了两组具有长度递增的全氟烷基(R)基团的芳香族化合物,即1,3,5,7-萘(R)和1,3,5,7,9-环戊二烯(R),并通过低温光电子能谱(PES)(用于气相电子亲和能测量)研究了它们的电子性质。这些化合物以及许多相关化合物也通过密度泛函理论(DFT)计算进行了研究。数据明确表明,R取代基的吸电子能力从CF到CF到n-CF到n-CF显著且均匀地增加。

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