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Unexpected Chemistry from the Homogeneous Thermal Decomposition of Acetylene: An ab initio Study
En-dong Wang1,2, Guang-yue Li3, Jun-xia Ding*1, Guo-zhong He1
1.State Key Laboratory of Molecular Reaction Dynamics, Dalian Institute of Chemical Physics, Chinese Academy of Science, Dalian 116023, China;2.University of the Chinese Academy of Sciences, Beijing 100049, China;3.College of Chemical Engineering, North China University of Science and Technology, Tangshan 063009, China
Abstract:
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.
Key words:  ab initio calculations, Acetylene, Combustion, Aromatic ring, Carbenes
FundProject:
乙炔高温裂解的从头算动力学模拟
王恩栋1,2, 李光跃3, 丁俊霞*1, 何国钟1
1.中国科学院大连化学物理研究所,分子反应动力学国家重点实验室,大连 116023;2.中国科学院大学,北京 100049;3.华北理工大学,唐山 063009
摘要:
本文采用了从头算动力学结合量化计算来研究乙炔的热裂解,发现了一条通过连续乙烯基卡宾加成生成苯环的机理,并和与这条路径相竞争的路径进行了对比. 此外,还得到了乙烯基卡宾的寿命.
关键词:  从头算动力学模拟,乙炔,燃烧,芳香环,乙烯基卡宾
DOI:10.1063/1674-0068/31/cjcp1802019
分类号: