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

Long K SanSarah N Spisak Cristina DubceacShihu H M DengIgor V Kuvychko Marina A Petrukhina Xue-Bin Wang Alexey A Popov Steven H Strauss Olga V Boltalina

Published in: Chemistry (Weinheim an der Bergstrasse, Germany) (2017)

Two series of aromatic compounds with perfluoroalkyl (RF ) groups of increasing length, 1,3,5,7-naphthalene(RF )4 and 1,3,5,7,9-corannulene(RF )5 , 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 RF substituents increases significantly and uniformly from CF3 to C2 F5 to n-C3 F7 to n-C4 F9 .

Keyphrases

density functional theory
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molecular dynamics simulations
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