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Computational Study of Monosubstituted Azo(tetrazolepentazolium)-Based Ionic Dimers
1Department of Chemistry and Physics, Troy University, Troy, Alabama 36082, United States.
The Journal of Physical Chemistry. A
|May 8, 2015
Summary
This study explores novel energetic materials, specifically azo(tetrazolepentazolium) cations paired with oxygen-rich anions. Computational chemistry reveals substituent effects on stability and formation heats for potential energetic applications.
Area of Science:
- Computational Chemistry
- Materials Science
- Energetic Materials
Background:
- Azo(tetrazolepentazolium) cations are a class of nitrogen-rich compounds with potential energetic applications.
- Investigating their stability and properties is crucial for designing new high-energy-density materials.
Purpose of the Study:
- To computationally investigate the structures and stability of monosubstituted azo(tetrazolepentazolium) cations.
- To examine their ion pairs with oxygen-rich anions (N(NO2)2(-), NO3(-), ClO4(-)).
- To determine the influence of various substituents on cation stability and heats of formation.
Main Methods:
- Ab initio quantum chemistry calculations were employed.
- Isodesmic reactions were used to determine heats of formation.
- Implicit solvation models were applied to assess solution properties.
Main Results:
- The stability of the protonated cation (N11CH2(+)) was analyzed via its decomposition pathway.
- Heats of formation were found to be substituent-dependent.
- Gas-phase studies revealed ionic dimer formation with side reactions like proton transfer and hydrogen bonding.
Conclusions:
- Substituent choice significantly impacts the stability and energetic properties of azo(tetrazolepentazolium) cations.
- Computational methods provide valuable insights into the behavior of these ion pairs in both gas and solution phases.
- These findings contribute to the rational design of novel energetic materials.
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