Campus Units

Chemistry

Document Type

Article

Publication Version

Published Version

Publication Date

2008

Journal or Book Title

Journal of the American Chemical Society

Volume

130

Issue

2

First Page

392

Last Page

393

DOI

10.1021/ja076406u

Abstract

The existence of cation−cation π−π stacking in the 1,2,4-triazolium−dinitramide tetramer and 1,2,4-triazolium−chloride tetramer (two cations and two anions) is predicted based on the structures optimized using second-order perturbation theory (MP2). In the most stable tetramer structure of 1,2,4-triazolium−dinitramide, π−π stacking is formed with an interplane distance of ∼3.2 Å and a parallel displacement of ∼1.4 Å. In the most stable tetramer structure of 1,2,4-triazolium−chloride, π−π stacking is formed with an interplane distance of ∼2.9 Å and a parallel displacement of ∼1.0 Å.

Comments

Reprinted (adapted) with permission from Journal of the American Chemical Society 130 (2008): 392, doi:10.1021/ja076406u. Copyright 2008 American Chemical Society.

Copyright Owner

American Chemical Society

Language

en

File Format

application/pdf

Included in

Chemistry Commons

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