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Unexpected Chemistry from the Homogeneous Thermal Decomposition of Acetylene: An ab initio Study
Wang, En-dong1,2; Li, Guang-yue3; Ding, Jun-xia1; He, Guo-zhong1
Corresponding AuthorDing, Jun-xia(jxding@dicp.ac.cn)
Keywordab initio calculations Acetylene Combustion Aromatic ring Carbenes
Source PublicationCHINESE JOURNAL OF CHEMICAL PHYSICS
2018-12-01
ISSN1674-0068
DOI10.1063/1674-0068/31/cjcp1802019
Volume31Issue:6Pages:761-766
Funding ProjectNational Natural Science Foundation of China[21403221] ; National Natural Science Foundation of China[91441106]
Funding OrganizationNational Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China
WOS SubjectPhysics, Atomic, Molecular & Chemical
WOS Research AreaPhysics
WOS KeywordSET MODEL CHEMISTRY ; POLYCYCLIC AROMATIC-HYDROCARBONS ; SOOT FORMATION ; MOLECULAR-DYNAMICS ; FORMATION MECHANISM ; TOTAL ENERGIES ; VINYLIDENE ; PYROLYSIS ; BENZENE ; FLAMES
AbstractThe 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.
Language英语
Funding OrganizationNational Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China
WOS IDWOS:000455960700005
PublisherCHINESE PHYSICAL SOC
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Document Type期刊论文
Identifierhttp://cas-ir.dicp.ac.cn/handle/321008/166191
Collection中国科学院大连化学物理研究所
Corresponding AuthorDing, Jun-xia
Affiliation1.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
Recommended Citation
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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