Unexpected Chemistry from the Homogeneous Thermal Decomposition of Acetylene:An ab initio Study  

乙炔高温裂解的从头算动力学模拟（英文）

作　　者：En-dong Wang Guang-yue Li Jun-xia Ding Guo-zhong He 王恩栋;李光跃;丁俊霞;何国钟(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;中国科学院大学,北京100049;华北理工大学,唐山063009)

机构地区：[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

出　　处：《Chinese Journal of Chemical Physics》2018年第6期761-766,733,共7页化学物理学报（英文）

基　　金：supported by the National Natural Science Foundation of China(No.21403221 and No.91441106)

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.

关 键 词：ab initio calculations ACETYLENE Combustion Aromatic ring CARBENES 

分 类 号：O623.124[理学—有机化学]