Mechanisms and kinetics of hydrogen abstraction of methylhydrazine and deuterated methylhydrazine with H/D atoms

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	Mechanisms and kinetics of hydrogen abstraction of methylhydrazine and deuterated methylhydrazine with H/D atoms
	Wang, Li ; Zhao, Yuan ; Wen, Jinmiao ; Zhang, Jinglai ; Zhao Y(赵媛)
刊名	http://dx.doi.org/10.1007/s00214-012-1321-9
	2013
关键词	TRANSITION-STATE-THEORY PHENOMENOLOGICAL MANIFESTATIONS BARRIER HEIGHTS H-ATOMS THERMOCHEMICAL KINETICS DENSITY FUNCTIONALS CHEMICAL-REACTIONS HIGH-TEMPERATURE DIRECT DYNAMICS REACTION RATES
英文摘要	National Natural Science Foundation of China [21003036]; Foundation for University Key Teachers from the He'nan Educational Committee; Science Foundation of He'nan Educational Committee [2008A150005, 2011B150003]; Science Foundation of Henan University [SBGJ090507]; Doctor Foundation of Henan University; The mechanisms of multi-channel reactions (1) CH3NHNH2 + H -> products (R1) and (2) (CH3)(2)NNH2 + H -> products (R2) have been investigated, and the dynamic properties are studied by using the dual-level direct dynamics method. The electronic structures and energies of the stationary points are calculated by the combination of various methods and basis sets. The rate constants of reactions are evaluated in a temperature range of 200-2,000 K by using the canonical variational transition state theory with a small-curvature tunneling correction at the MCG3-MPWPW91//MPW1K/6-311G(d,p) level. The effect of treating torsional anharmonicity with different models on the rate constants is compared. Theoretical and experimental studies indicate that substitution of H by -CH3 group on NH2NH2 leads to a significant rate coefficients increase. The kinetic isotope effects are studied for both the methylhydrazine with hydrogen/deuterium and the methylhydrazine/deuterated methylhydrazine with hydrogen atom.
语种	英语
出版者	SPRINGER
内容类型	期刊论文
源URL	[http://dspace.xmu.edu.cn/handle/2288/88661]
专题	化学化工－已发表论文
推荐引用方式 GB/T 7714	Wang, Li,Zhao, Yuan,Wen, Jinmiao,et al. Mechanisms and kinetics of hydrogen abstraction of methylhydrazine and deuterated methylhydrazine with H/D atoms[J]. http://dx.doi.org/10.1007/s00214-012-1321-9,2013.
APA	Wang, Li,Zhao, Yuan,Wen, Jinmiao,Zhang, Jinglai,&赵媛.(2013).Mechanisms and kinetics of hydrogen abstraction of methylhydrazine and deuterated methylhydrazine with H/D atoms.http://dx.doi.org/10.1007/s00214-012-1321-9.
MLA	Wang, Li,et al."Mechanisms and kinetics of hydrogen abstraction of methylhydrazine and deuterated methylhydrazine with H/D atoms".http://dx.doi.org/10.1007/s00214-012-1321-9 (2013).