中国科学院机构知识库网格
Chinese Academy of Sciences Institutional Repositories Grid
Unexpected chemistry from the homogeneous thermal decomposition of acetylene: an ab initio study

文献类型:期刊论文

作者Wang, En-dong1,2; Li, Guang-yue3; Ding, Jun-xia1; He, Guo-zhong1
刊名Chinese journal of chemical physics
出版日期2018-12-01
卷号31期号:6页码:761-766
关键词Ab initio calculations Acetylene Combustion Aromatic ring Carbenes
ISSN号1674-0068
DOI10.1063/1674-0068/31/cjcp1802019
通讯作者Ding, jun-xia(jxding@dicp.ac.cn)
英文摘要The formation of the aromatic ring during the formation of polycyclic aromatic hydrocarbons (pahs) remains controversial and the experimental evidence is still lacking. moreover, the formation mechanism of benzene from acetylene in the gas phase has also puzzled organic chemists for decades. here, ab initio molecular dynamics simulations and electronic structure calculations provide compelling evidence for an unexpected competitive reaction pathway in which the aromatic ring is formed through successive additions of vinylidene. moreover, no collisions cause bond dissociation of the acetylene molecule during the formation of benzene in this work. this study reveals the key role for the vinylidene carbene and determines the lifetime of vinylidene.
WOS关键词SET MODEL CHEMISTRY ; POLYCYCLIC AROMATIC-HYDROCARBONS ; SOOT FORMATION ; MOLECULAR-DYNAMICS ; FORMATION MECHANISM ; TOTAL ENERGIES ; VINYLIDENE ; PYROLYSIS ; BENZENE ; FLAMES
WOS研究方向Physics
WOS类目Physics, Atomic, Molecular & Chemical
语种英语
WOS记录号WOS:000455960700005
出版者CHINESE PHYSICAL SOC
URI标识http://www.irgrid.ac.cn/handle/1471x/2372860
专题大连化学物理研究所
通讯作者Ding, Jun-xia
作者单位1.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China
2.Univ Chinese Acad Sci, Beijing 100049, Peoples R China
3.North China Univ Sci & Technol, Coll Chem Engn, Tangshan 063009, Peoples R China
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GB/T 7714
Wang, En-dong,Li, Guang-yue,Ding, Jun-xia,et al. Unexpected chemistry from the homogeneous thermal decomposition of acetylene: an ab initio study[J]. Chinese journal of chemical physics,2018,31(6):761-766.
APA Wang, En-dong,Li, Guang-yue,Ding, Jun-xia,&He, Guo-zhong.(2018).Unexpected chemistry from the homogeneous thermal decomposition of acetylene: an ab initio study.Chinese journal of chemical physics,31(6),761-766.
MLA Wang, En-dong,et al."Unexpected chemistry from the homogeneous thermal decomposition of acetylene: an ab initio study".Chinese journal of chemical physics 31.6(2018):761-766.

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来源:大连化学物理研究所

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