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Start Over Author "Justin B Ingels" Journal chemical communications (cambridge, england)
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1. Remarkable electron accepting properties of the simplest benzenoid cyanocarbons: hexacyanobenzene, octacyanonaphthalene and decacyanoanthracene

Author

Henry F. Schaefer, R. Bruce King, F. Albert Cotton, Andrew C. Simmonett, Qian-Shu Li, Yaoming Xie, Justin B. Ingels, Steven E. Wheeler, and Xiuhui Zhang

Subjects
Metals and Alloys, General Chemistry, Electron, Tetracyanoquinodimethane, Catalysis, Surfaces, Coatings and Films, Electronic, Optical and Magnetic Materials, chemistry.chemical_compound, chemistry, Computational chemistry, Functional methods, Materials Chemistry, Ceramics and Composites, Adiabatic process
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.

Published
2006

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