Campus Units

Chemistry

Document Type

Article

Publication Version

Published Version

Publication Date

7-2005

Journal or Book Title

Journal of Physical Chemistry A

Volume

109

Issue

32

First Page

7285

Last Page

7295

DOI

10.1021/jp058149q

Abstract

The energetic ionic liquids formed by the 1,2,4-triazolium cation family and dinitramide anion are investigated by ab initio quantum chemistry calculations, to address the following questions:  How does substitution at the triazolium ring's nitrogen atoms affect its heat of formation, and its charge delocalization? What kind of ion dimer structures might exist? And, do deprotonation reactions occur, as a possible first step in the decomposition of these materials?

Comments

This article is from Journal of Physical Chemistry A 109 (2005): 7285, doi:10.1021/jp058149q.

Rights

Works produced by employees of the U.S. Government as part of their official duties are not copyrighted within the U.S. The content of this document is not copyrighted.

Language

en

File Format

application/pdf

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