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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 : N 2 H 4 , 278±4; MMH, 272±4; UDMH, 259±12; SDMH, 272±12. ΔH° f /kJ mol −1 : N 2 H 4 , 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, H 2 N−NH 2 ) = 159±4 kJ mol −1 .

zeitschrift für naturforschung b

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