2004•Zeitschrift für Naturforschung BRequires access

DFT and G2MP2 Calculations of the N-N Bond Dissociation Enthalpies and Enthalpies of Formation of Hydrazine, Monomethylhydrazine and Symmetrical and Unsymmetrical Dimethylhydrazine

Manfred A. Bohn, Thomas M. Klapötke

Abstract

In a combined DFT (B3LYP) and G2MP2 theoretical study the following enthalpies of formation (ΔH°f) and bond dissociation enthalpies (BDE) for hydrazine, methylhydrazine (MMH), 1,1- dimethylhydrazine (UDMH) and 1,2-dimethylhydrazine (SDMH) were determined: BDE/kJ mol−1: N2H4, 278±4; MMH, 272±4; UDMH, 259±12; SDMH, 272±12. ΔH°f/kJ mol−1: N2H4, 95±6; MMH, 94±4; UDMH, 80±4; SDMH, 91±4. The bond enthalpy for the N-N bond in hydrazine amounts to BE (N-N, H2N−NH2) = 159±4 kJ mol−1.

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Key concepts: Dimethylhydrazine, Methylhydrazine, Chemistry, Enthalpy, Bond-dissociation energy, Standard enthalpy of formation, Hydrazine (antidepressant), Dissociation (chemistry)