Remarkable electron accepting properties of the simplest benzenoid cyanocarbons: hexacyanobenzene, octacyanonaphthalene and decacyanoanthracene
作者： Xiuhui Zhang , Qianshu Li , Justin B. Ingels , Andrew C. Simmonett , Steven E. Wheeler
DOI: 10.1039/B515843E
关键词:
摘要: The optimised structures, electron affinities, and vibrational frequencies of the simplest benzenoid cyanocarbons, namely hexacyanobenzene C6(CN)6, octacyanonaphthalene C10(CN)8, decacyanoanthracene C14(CN)10, have been studied using carefully calibrated density functional methods (Chem. Rev., 2002, 102, 231–282); predicted adiabatic affinities are 3.53 eV for 4.35 C10(CN)8 5.02 which significantly larger than those analogous fluorocarbons as well tetracyanoethane tetracyanoquinodimethane.
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