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Unexpected Chemistry from the Homogeneous Thermal Decomposition of Acetylene: An ab initio study
Ding Jun-Xia
Author NameAffiliationE-mail
Ding Jun-Xia State Key Laboratory of Molecular Reaction Dynamics, Dalian Institute of Chemical PhysicsChinese Academy of Science jxding@dicp.ac.cn 
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 radical and determines the lifetime of vinylidene.
Key words:  ab initio calculations, acetylene, combustion, aromatic ring, radicals
FundProject:
Unexpected Chemistry from the Homogeneous Thermal Decomposition of Acetylene: An ab initio study
丁俊霞
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 radical and determines the lifetime of vinylidene.
关键词:  ab initio calculations, acetylene, combustion, aromatic ring, radicals
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