Theoretical study on the reaction of atomic oxygen with unsymmetrical dimethylhydrazine

CORC > 武汉物理与数学研究所 > 中国科学院武汉物理与数学研究所 > 理论与交叉研究部

	Theoretical study on the reaction of atomic oxygen with unsymmetrical dimethylhydrazine
	Wen, Jinmiao 1; Tian, Yafang 2; He, Hongqing3 ; Wang, Li 1
刊名	CANADIAN JOURNAL OF CHEMISTRY-REVUE CANADIENNE DE CHIMIE
	2013-05-01
卷号	91 期号:5 页码:315-319
关键词	density functional theory (CH3)(2)NNH2 rate constants
英文摘要	A dual-level direct dynamics method is employed to study the reaction mechanism of (CH3)(2)NNH2 (unsymmetrical dimethylhydrazine) with the oxygen (O) atom. The geometries and frequencies of all the stationary points are optimized at the MPW1K/6-311G (d, p) level, and the energy profiles are further refined by the interpolated single-point energies (ISPE) method at the BMC-CCSD level of theory. The rate constants of the O atom with (CH3)(2)NNH2 are evaluated over a wide temperature range of 200-2000 K by using the canonical variational transition-state theory (CVT) with the small curvature tunneling correction (SCT). The agreement between the theoretical and experimental rate constants is good around room temperature. The channels of H abstraction from the - NH2 position favor temperatures below 1200 K. With increasing temperature, contributions from other channels should be taken into account. The reactivity of N2H4, CH3NHNH2, and (CH3)(2)NNH2 toward atomic O is compared to explore the methylation effect.
WOS标题词	Science & Technology ; Physical Sciences
类目[WOS]	Chemistry, Multidisciplinary
研究领域[WOS]	Chemistry
关键词[WOS]	TRANSITION-STATE THEORY ; 298 K ; DYNAMICS ; DENSITY ; ABSORPTION ; PATH
收录类别	SCI
语种	英语
WOS记录号	WOS:000321434500001
公开日期	2015-07-14
内容类型	期刊论文
源URL	[http://ir.wipm.ac.cn/handle/112942/836]
专题	武汉物理与数学研究所_理论与交叉研究部
作者单位	1.Henan Univ, Coll Chem & Chem Engn, Inst Environm & Analyt Sci, Kaifeng 475004, Henan, Peoples R China 2.Zhengzhou Railway Vocat & Tech Coll, Zhengzhou 450052, Henan, Peoples R China 3.Chinese Acad Sci, Wuhan Ctr Magnet Resonance, State Key Lab Magnet Resonance & Atom & Mol Phys, Wuhan Inst Phys & Math, Wuhan 430071, Peoples R China
推荐引用方式 GB/T 7714	Wen, Jinmiao,Tian, Yafang,He, Hongqing,et al. Theoretical study on the reaction of atomic oxygen with unsymmetrical dimethylhydrazine[J]. CANADIAN JOURNAL OF CHEMISTRY-REVUE CANADIENNE DE CHIMIE,2013,91(5):315-319.
APA	Wen, Jinmiao,Tian, Yafang,He, Hongqing,&Wang, Li.(2013).Theoretical study on the reaction of atomic oxygen with unsymmetrical dimethylhydrazine.CANADIAN JOURNAL OF CHEMISTRY-REVUE CANADIENNE DE CHIMIE,91(5),315-319.
MLA	Wen, Jinmiao,et al."Theoretical study on the reaction of atomic oxygen with unsymmetrical dimethylhydrazine".CANADIAN JOURNAL OF CHEMISTRY-REVUE CANADIENNE DE CHIMIE 91.5(2013):315-319.