Issue 5, 2004
From the journal:

Physical Chemistry Chemical Physics

Novel Hückel stabilised azole ring-based lithium salts studied by ab initio Gaussian-3 theory

Patrik Johansson,*a   Henrik Nilsson,a   Per Jacobssona  and  Michel Armandb  

* Corresponding authors

a Department of Applied Physics, Chalmers University of Technology, SE-412 96 Göteborg, Sweden
E-mail: patrikj@fy.chalmers.se
Fax: +46 31 7722090

b International Laboratory, CNRS UMR 2289, Département de Chimie, Université de Montréal, CP. 6128 Succursale Centre Ville, Montreal, QC, Canada

Abstract

Gaussian-3 theory calculations have been performed for a new family of lithium salts with heterocyclic anions–Li+[N5C2n]− (0 ≤ n ≤ 5). Eight different anions and the most stable 1∶1 lithium ion pairs have been studied for each anion. The lithium ion affinity of the anions decreases with the gradual CN-substitution and is thus lowest for the [N5C10]− anion. The stability vs. oxidation, inferred from the HOMO values, is large for all anions. In addition, the volume and aromaticity of the anions have been evaluated.

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Article information

DOI
https://doi.org/10.1039/B313684A
Article type
Paper
Submitted
30 Oct 2003
Accepted
20 Jan 2004
First published
05 Feb 2004

Phys. Chem. Chem. Phys., 2004,6, 895-899

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Novel Hückel stabilised azole ring-based lithium salts studied by ab initio Gaussian-3 theory

P. Johansson, H. Nilsson, P. Jacobsson and M. Armand, Phys. Chem. Chem. Phys., 2004, 6, 895 DOI: 10.1039/B313684A

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