title: Dehydrogenation of N2HX (X=2-4) by nitrogen atoms: thermochemical and kinetics.
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) cm(3) molecule(-1) s(-1) at 298 K.
authors: Departamento de Química, Instituto Tecnológico de Aeronáutica, São José dos Campos 12.228-900, São Paulo, Brazil.
authors: Rene Felipe Keidel
authors: RF
authors: Spada
authors: Luiz Fernando de Araujo
authors: LF
authors: Ferrão
authors: Orlando
authors: O
authors: Roberto-Neto
authors: Francisco Bolivar Correto
authors: FB
authors: Machado