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Issue 7, 2006
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Remarkable electron accepting properties of the simplest benzenoid cyanocarbons: hexacyanobenzene, octacyanonaphthalene and decacyanoanthracene

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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.

Graphical abstract: Remarkable electron accepting properties of the simplest benzenoid cyanocarbons: hexacyanobenzene, octacyanonaphthalene and decacyanoanthracene

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Publication details

The article was received on 09 Nov 2005, accepted on 02 Dec 2005 and first published on 05 Jan 2006


Article type: Communication
DOI: 10.1039/B515843E
Citation: Chem. Commun., 2006, 758-760
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    Remarkable electron accepting properties of the simplest benzenoid cyanocarbons: hexacyanobenzene, octacyanonaphthalene and decacyanoanthracene

    X. Zhang, Q. Li, J. B. Ingels, A. C. Simmonett, S. E. Wheeler, Y. Xie, R. B. King, H. F. Schaefer III and F. A. Cotton, Chem. Commun., 2006, 758
    DOI: 10.1039/B515843E

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