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

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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.

Structures of cis- and trans-triazane, N3H3

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Acknowledgements

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

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  1. Department of Chemistry, Cleveland State University, 2121 Euclid Avenue, Cleveland, OH, 44115, USA

    Ryan M. Richard & David W. Ball

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  1. Ryan M. Richard
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  2. David W. Ball
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Correspondence to David W. Ball.

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Richard, R.M., Ball, D.W. G2, G3, and complete basis set calculations of the thermodynamic properties of cis- and trans-triazene. J Mol Model 14, 21–27 (2008). https://doi.org/10.1007/s00894-007-0248-x

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  • DOI: https://doi.org/10.1007/s00894-007-0248-x

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