1. Dehydrogenation of N2HX (X = 2 - 4) by nitrogen atoms: Thermochemical and kinetics.
- Author
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Spada, Rene Felipe Keidel, de Araujo Ferrão, Luiz Fernando, Roberto-Neto, Orlando, and Machado, Francisco Bolivar Correto
- Subjects
DEHYDROGENATION ,ELIMINATION reactions ,DYNAMICS ,ATOMS ,HYDRAZINES - Abstract
Thermochemical and kinetics of sequential hydrogen abstraction reactions from hydrazine by nitrogen atoms were studied. The dehydrogenation was divided in three steps, N2H4 + N, N2H3 + N, and N2H2 + N. The thermal rate constants were calculated within the framework of canonical variational theory, with zero and small curvature multidimensional tunnelling corrections. The reaction paths were computed with the BB1K/aug-cc-pVTZ method and the thermochemical properties were improved with the CCSD(T)/CBS//BB1K/aug-cc-pVTZ approach. The first dehydrogenation step presents the lowest rate constants, equal to 1.22 × 10-20 cm3 molecule-1 s-1 at 298 K. [ABSTRACT FROM AUTHOR]
- Published
- 2013
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