This article is cited in 6 papers

Communications

The Gaussian G4 enthalpy of formation of propargylamine and propargyloxy derivatives of triazido-s-triazine

S. V. Karpov, A. O. Petrov, G. V. Malkov, E. R. Badamshina

Institute of Problems of Chemical Physics, Russian Academy of Sciences, Chernogolovka, Moscow Region, Russian Federation

Abstract: Enthalpies of formation in gas phase of three series of energetic derivatives of triazido-s-triazine containing propynyloxy, propynylamine and methylpropynylamine groups were calculated using G4 method. Contributions of each group to the enthalpy of formation of the discussed compounds were estimated in order to apply the increment method for quick estimation of this thermodynamic parameter for substituted s-triazines.

Keywords: G4-enthalpy of formation, triazido-s-triazine, s-triazine derivatives, group-contribution to the enthalpy.

Language: English

DOI: 10.1016/j.mencom.2022.05.015

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