Atmospheric chemistry is a topic of recent interest due to increasing levels of linear carbon oxide as greenhouse gas in the atmosphere. Under extreme reaction conditions, COn (n&gt;2) oxides as well as their nitrogen analogs CNn (n&gt;2) may be formed and have attracted a lot of experimental and theoretical interests due to their unique structure containing CO2 or CN2 rings, and their potential usage as high-energy density materials (HEDM). In this study, theoretical investigations have been done to search for isomers of C2N4, C2O4, and C2N2O2, as well as the transition states on their potential energy surfaces. The isomerization mechanism was studied as well. All geometry optimizations were performed using B3LYP/6-31G(d) and B3LYP/6-311G(d,p) and the energy corrections were done at CCSD(T)/6-311G(d,p). All calculations were conducted using Gaussian 09 suite of computational chemistry software and the visualizations used GaussView 5.

Theoretical investigation of isomers of C2N4, C2O4, and C2N2O2

255th National Meeting (2018)

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