Issue 7, 2006
From the journal:

Chemical Communications

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

Xiuhui Zhang,a   Qianshu Li,a   Justin B. Ingels,b   Andrew C. Simmonett,b   Steven E. Wheeler,b   Yaoming Xie,b   R. Bruce King,b   Henry F. Schaefer III*b  and  F. Albert Cottonc  

* Corresponding authors

a The Institute for Chemical Physics, Beijing Institute of Technology, Beijing 100081, P. R. China

b Center for Computational Chemistry, University of Georgia, Athens, USA
E-mail: hfs@uga.edu

c Laboratory for Molecular Structure and Bonding, Department of Chemistry, Texas A & M University, College Station, USA

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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Article information

DOI
https://doi.org/10.1039/B515843E
Article type
Communication
Submitted
09 Nov 2005
Accepted
02 Dec 2005
First published
05 Jan 2006

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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