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Updated: Jun 17, 2026

On-line Analysis of Nitrogen Containing Compounds in Complex Hydrocarbon Matrixes
Published on: August 5, 2016
Structure and decomposition energies of high-energy open-chain carbon-nitrogen compounds N(x)C(2)
Jessica Thomas1, Kiara Fairman, Douglas L Strout
1Department of Physical Sciences, Alabama State University, Montgomery, Alabama 36101, USA.
Abstract:
Molecules and ions consisting entirely or predominantly of nitrogen are of interest because of their energy release properties. Such molecules can decompose into N(2), a process that is very exothermic. Following a study predicting the stability properties of isomers of open-chain N(4)C(2), the current study involves calculations on a series of open-chain carbon-nitrogen molecules. Molecules with the general formulas N(x)C(2) are studied to determine their structure and bonding, as well as their energy release capabilities. Theoretical calculations are carried out on this series of molecules to determine geometries and heats of formation. The MP2 method is used for geometry optimizations and vibrational frequencies, with single energies calculated with coupled-cluster theory (CCSD(T)). Energetic and structural trends are calculated and discussed.
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