Unexpected Chemistry from the Homogeneous Thermal Decomposition of Acetylene: An ab initio Study
文献类型：期刊论文
| 作者 | Ding, Jun-xia2; Wang, En-dong2,3; Li, Guang-yue1; He, Guo-zhong2 |
| 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 |
| DOI | 10.1063/1674-0068/31/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 |
| 资助项目 | National Natural Science Foundation of China[21403221] ; National Natural Science Foundation of China[91441106] |
| WOS研究方向 | Physics |
| 语种 | 英语 |
| WOS记录号 | WOS:000455960700005 |
| 出版者 | CHINESE PHYSICAL SOC |
| 资助机构 | 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 ; National Natural Science Foundation of China |
| 源URL | [http://cas-ir.dicp.ac.cn/handle/321008/166190]  |
| 专题 | 大连化学物理研究所_中国科学院大连化学物理研究所 |
| 通讯作者 | Ding, Jun-xia |
| 作者单位 | 1.North China Univ Sci & Technol, Coll Chem Engn, Tangshan 063009, Peoples R China 2.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China 3.Univ Chinese Acad Sci, Beijing 100049, Peoples R China |
| 推荐引用方式 GB/T 7714 | Ding, Jun-xia,Wang, En-dong,Li, Guang-yue,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 | Ding, Jun-xia,Wang, En-dong,Li, Guang-yue,&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 | Ding, Jun-xia,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. |
入库方式： OAI收割
来源：大连化学物理研究所
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