title: Remarkable electron accepting properties of the simplest benzenoid cyanocarbons: hexacyanobenzene, octacyanonaphthalene and decacyanoanthracene.
abstract: 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.
authors.affiliation: Institute for Chemical Physics, Beijing Institute of Technology, Beijing 100081, PR China.
authors.forename: Xiuhui
authors.initials: X
authors.lastname: Zhang
authors.forename: Qianshu
authors.initials: Q
authors.lastname: Li
authors.forename: Justin B
authors.initials: JB
authors.lastname: Ingels
authors.forename: Andrew C
authors.initials: AC
authors.lastname: Simmonett
authors.forename: Steven E
authors.initials: SE
authors.lastname: Wheeler
authors.forename: Yaoming
authors.initials: Y
authors.lastname: Xie
authors.forename: R Bruce
authors.initials: RB
authors.lastname: King
authors.forename: Henry F
authors.initials: HF
authors.lastname: Schaefer
authors.forename: F Albert
authors.initials: FA
authors.lastname: Cotton