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Article
G2, G3, and Complete Basis Set Calculations of the Thermodynamic Properties of cis- and trans-Triazene
Journal of Molecular Modeling
  • Ryan M. Richard, Cleveland State University
  • David W. Ball, Cleveland State University
Document Type
Article
Publication Date
1-1-2008
Disciplines
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.

DOI
10.1007/s00894-007-0248-x
Citation Information
Richard, R.; Ball, D. G2, G3, and complete basis set calculations of the thermodynamic properties of cis- and trans-triazene. Journal of Molecular Modeling 2008, 14, 21-27.