Remarkable electron accepting properties of the simplest benzenoid cyanocarbons: hexacyanobenzene, octacyanonaphthalene and decacyanoanthracene.
The optimised structures, electron affinities, and vibrational frequencies of the simplest benzenoid cyanocarbons, namely hexacyanobenzene C6(CN)6, octacyanonaphthalene C10(CN)8, and decacyanoanthracene C14(CN)10, have been studied using carefully calibrated density functional methods (Chem. Rev., 2002, 102, 231-282); the predicted adiabatic electron affinities are 3.53 eV for C6(CN)6, 4.35 eV for C10(CN)8 and 5.02 eV for C14(CN)10, which are significantly larger than those of the analogous benzenoid fluorocarbons as well as tetracyanoethane and tetracyanoquinodimethane.
Zhang
Xiuhui
X
Institute for Chemical Physics, Beijing Institute of Technology, Beijing 100081, PR China.
Li
Qianshu
Q
Ingels
Justin B
JB
Simmonett
Andrew C
AC
Wheeler
Steven E
SE
Xie
Yaoming
Y
King
R Bruce
RB
Schaefer
Henry F
HF
Cotton
F Albert
FA