Cation-Cation pi-pi Stacking in Small Ionic Clusters of 1,2,4-Triazolium (Preprint)
Abstract
Aromatic cations such as imidazolium and its derivatives have delocalized charges and, therefore, are often used to synthesize functional nanomaterials, low-melting salts and ionic liquids. Recently, energetic low-melting salts and ionic liquids based on triazolium and its derivatives have received considerable attention. A characteristic property of aromatic compounds is their ability to form pi-pi stacking structures, which can have significant influence on properties. Cation-cation pi-pi stacking structures are less common, but have been observed in organometallic crystals and imidazolium salts. Cation-cation pi-pi stacking dimers can be formed in a dielectric solvent due to significant screening of the charge-charge repulsion forces. However, such species in small clusters have not been reported. Calculations reported in this work suggest that cation-cation pi-pi stacking structures can be formed between two 1,2,4-triazolium cations in small clusters of the two cations and two anions.
Document Details
- Document Type
- Technical Report
- Publication Date
- Jul 12, 2007
- Accession Number
- ADA477920
Entities
People
- Hui Li
- Jerry A. Boatz
- Mark S. Gordon
Organizations
- University of Nebraska-Lincoln Department of Chemistry