Structure and Dynamics of the 1-Hydroxyethyl-4-amino-1,2,4-triazolium Nitrate (HEATN) High Energy Ionic Liquid System
Abstract
We have undertaken an investigation of the structure and dynamics of the high-energy ionic liquid, 1-hydroxyethyl-4-amino-1,2,4-triazolium nitrate (HEATN). Both experimental and computational methods have been employed to understand the fundamental properties, characteristics, and behavior of HEATN. This system maintains an even charge separation, as assessed by both the Mulliken and geodesic derived charges, in contrast to other reports on triazolium ionic liquids. The MP2 level optimizations find six dimer and five tetramer structures and show the significant highly hydrogen bonded network within HEATN. The fragment molecular orbital (FMO) method adequately treats this ionic liquid system as evidenced by the small relative error obtained while avoiding the prohibitive scaling of other ab initio electronic structure methods. The solvation dynamics of the HEATN system were investigated via the coumarin 153 probe at five different temperatures, and the rotational dynamics were measured. Comparisons with previously studied imidazolium and phosphonium ionic liquids show surprising similarity. To our knowledge, this the first study of solvation dynamics in a triazolium based ionic liquid.
Document Details
- Document Type
- Technical Report
- Publication Date
- Feb 14, 2011
- Accession Number
- ADA541959
Entities
People
- Daniel W. Armstrong
- Jacob W. Petrich
- Mark S. Gordon
- Philip J. Carlson
- Sayantan Bose
- Tommy Hawkins
Organizations
- Iowa State University