G2, G3, and Complete Basis Set Calculations of the Thermodynamic Properties of cis- and trans-Triazene
Document Type
Article
Publication Date
1-1-2008
Publication Title
Journal of Molecular Modeling
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.
Recommended Citation
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.
DOI
10.1007/s00894-007-0248-x
Publisher's Statement
"The final publication is available at link.springer.com”.
Volume
14
Issue
1