Theoretical study on the reactions of CH3NHNH2 with ground state O(P-3) atom and excited state O(D-1) atom

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 reactions of CH3NHNH2 with ground state O(P-3) atom and excited state O(D-1) atom
	Wang, Li 1; Wang, Na 1; He, Hongqing2 ; Zhang, Jinglai 1
刊名	MOLECULAR PHYSICS
	2014
卷号	112 期号:11 页码:1600-1607
关键词	reaction mechanism CH3NHNH2 O(P-3) O(D-1)
英文摘要	The reaction mechanisms of methylhydrazine (CH3NHNH2) with O(P-3) and O(D-1) atoms have been explored theoretically at the MPW1K/6-311 + G(d,p), MP2/6-311 + G(d, p), MCG3-MPWPW91 (single-point), and CCSD(T)/cc-pVTZ (single-point) levels. The triplet potential energy surface for the reaction of CH3NHNH2 with O(P-3) includes seven stable isomers and eight transition states. When the O(P-3) atom approaches CH3NHNH2, the heavy atoms, namely N and C atoms, are the favourable combining points. O(P-3) atom attacking the middle-N atom in CH3NHNH2 results in the formation of an energy-rich isomer (CH3NHONH2) followed by migration of O(P-3) atom from middle-N atom to middle-H atom leading to the product P6 (CH3NNH2 + OH), which is one of the most favourable routes. The estimated major product CH3NNH2 is consistent with the experimental measurements. Reaction of O(D-1) + CH3NHNH2 presents different features as compared with O(P-3) + CH3NHNH2. O(D-1) atom will first insert into C-H2, N1-H4, and N2-H5 bonds barrierlessly to form the three adducts, respectively. There are two most favourable paths for O(D-1) + CH3NHNH2. One is that the C-N bond cleavage accompanied by a concerted H shift from O atom to N atom (mid-N) leads to the product P-I (CH2O + NH2NH2), and the other is that the N-N bond rupture along with a concerted H shift from O to N (end-N) forms P-IV (CH3NH2 + HNO). The similarities and discrepancies between two reactions are discussed.
WOS标题词	Science & Technology ; Physical Sciences
类目[WOS]	Physics, Atomic, Molecular & Chemical
研究领域[WOS]	Physics
关键词[WOS]	THERMOCHEMICAL KINETICS ; THERMAL-DECOMPOSITION ; MOLECULE REACTIONS ; G3 THEORY ; GAUSSIAN-3 ; RADICALS ; ENTHALPIES ; ENERGY
收录类别	SCI
语种	英语
WOS记录号	WOS:000337161800011
公开日期	2015-07-14
内容类型	期刊论文
源URL	[http://ir.wipm.ac.cn/handle/112942/1373]
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.Chinese Acad Sci, Wuhan Inst Phys & Math, State Key Lab Magnet Resonance & Atom & Mol Phys, Wuhan Ctr Magnet Resonance, Wuhan 430071, Peoples R China
推荐引用方式 GB/T 7714	Wang, Li,Wang, Na,He, Hongqing,et al. Theoretical study on the reactions of CH3NHNH2 with ground state O(P-3) atom and excited state O(D-1) atom[J]. MOLECULAR PHYSICS,2014,112(11):1600-1607.
APA	Wang, Li,Wang, Na,He, Hongqing,&Zhang, Jinglai.(2014).Theoretical study on the reactions of CH3NHNH2 with ground state O(P-3) atom and excited state O(D-1) atom.MOLECULAR PHYSICS,112(11),1600-1607.
MLA	Wang, Li,et al."Theoretical study on the reactions of CH3NHNH2 with ground state O(P-3) atom and excited state O(D-1) atom".MOLECULAR PHYSICS 112.11(2014):1600-1607.