Pentazole-Based Energetic Ionic Liquids: A Computational Study

Pentazole-based energetic ionic liquids: a computational study.

The structures of protonated pentazole cations (RN5H+), oxygen-containing anions such as N(NO2)2-, NO3-, and ClO4- and the corresponding ion pairs are investigated by ab initio quantum chemistry calculations. The stability of the pentazole cation is explored by examining the decomposition pathways of several monosubstituted cations (RN5H+) to yield N2 and the corresponding azidinium cation. The...

Triazolium-based energetic ionic liquids.

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 oc...

Energetic Ionic Liquids

The AMPAC-GaTech Partnership fosters research aimed at opening and developing new avenues and compounds that fit the American Pacific Corporation (AMPAC)’s potential market. Under this umbrella, we are exploring advanced propellants technologies (ionic liquids, energetic polymers), azide chemistry, and applied polymers (agriculture, biomedical). The energetic ionic liquids is one example to ill...

Computational Study of Electrochemical Windows of Room-Temperature Ionic Liquids

Yong-Hui Tian, T-1; George S. Goff, Wolfgang H. Runde, C-IIAC; Enrique R. Batista, T-1 Room-temperature ionic liquids (RTIL) are regarded as green solvents due to their low volatility, low flammability, and thermal stability. RTILs exhibit wide electrochemical windows, and they show potential as media for a variety of electroplating processes. Therefore, understanding the factors dominating the...

Glycoside-Based Ionic Liquids