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Journal of Molecular Modeling

, Volume 14, Issue 1, pp 21–27 | Cite as

G2, G3, and complete basis set calculations of the thermodynamic properties of cis- and trans-triazene

  • Ryan M. Richard
  • David W. BallEmail author
Original Paper

Abstract

Following our recent study on triazane, we present a follow-up study on the thermodynamic properties of triazane’s unsaturated analog, triazene. We predict optimized structural parameters, vibrational frequencies, enthalpies of formation, enthalpies of combustion, specific enthalpies of combustion, and proton affinities. Our results indicate that the cis form of triazene has a specific enthalpy of combustion of −15.2 kJ g−1 and the trans form has a specific enthalpy of combustion of −14.7 kJ g−1.

Figure

Structures of cis- and trans-triazane, N3H3

Keywords

G2 G3 CBS-QB3 CBS-APNO High energy materials Proton affinities Triazene 

Notes

Acknowledgements

R. M. R. wishes to express appreciation to the Honors Program at Cleveland State University for their continued support.

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Copyright information

© Springer-Verlag 2007

Authors and Affiliations

  1. 1.Department of ChemistryCleveland State UniversityClevelandUSA

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