Document Type
Article
Original Publication Date
2014
Journal/Book/Conference Title
Chemistry - A European Journal
Volume
20
Issue
16
First Page
4736
Last Page
4745
DOI of Original Publication
10.1002/chem.201305057
Date of Submission
April 2015
Abstract
No organic molecules with electron affinities near or above those of halogens are known. We show for the first time that aromaticity rules can be used to design molecules with electron affinities far exceeding those of halogen atoms either by tailoring the ligands of cyclopentadienyl or by multiple benzo-annulations of cyclopentadienyl in conjunction with the substitution of CH groups with isoelectronic N atoms. Results based on density functional theory reveal that the electron affinities of some of these organic molecules can reach as high as 5.59 eV, thus opening the door to new class of superhalogens that contain neither a metal nor a halogen atom.
Rights
Copyright © 2014 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim. This is the peer reviewed version of the following article: Child, B. Z., Giri, S., Gronert, S. and Jena, P. (2014), Aromatic Superhalogens. Chem. Eur. J., 20: 4736–4745. doi: 10.1002/chem.201305057, which has been published in final form at http://dx.doi.org/10.1002/chem.201305057. This article may be used for non-commercial purposes in accordance with Wiley Terms and Conditions for self-archiving.
Is Part Of
VCU Physics Publications
Comments
Originally published at http://dx.doi.org/10.1002/chem.201305057. Includes supplemental information which was originally published at http://dx.doi.org/10.1002/chem.201305057. Funded by US Department of Energy, Office of Basic Energy Sciences, Division of Materials Sciences and Engineering. Grant Number: DE-FG02-96ER45579; National Energy Research Scientific Computing Center; Office of Science of the US Department of Energy. Grant Number: DE-AC02-05CH11231.