N2HX（X=2-4）的氮原子脱氢反应：热化学和动力学。
Dehydrogenation of N2HX (X=2-4) by nitrogen atoms: thermochemical and kinetics.
机构信息
Departamento de Química, Instituto Tecnológico de Aeronáutica, São José dos Campos 12.228-900, São Paulo, Brazil.
出版信息
J Chem Phys. 2013 Nov 21;139(19):194301. doi: 10.1063/1.4830099.
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.
研究了由氮原子引发的连续氢提取反应的热化学和动力学。脱氢过程分为三个步骤，即 N2H4 + N、N2H3 + N 和 N2H2 + N。在正则变分理论的框架内，用零曲率和小曲率多维隧道修正计算了热速率常数。用 BB1K/aug-cc-pVTZ 方法计算了反应路径，并采用 CCSD(T)/CBS//BB1K/aug-cc-pVTZ 方法改进了热化学性质。第一步脱氢的速率常数最低，在 298 K 时等于 1.22×10(-20)cm(3)分子(-1)s(-1)。
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