Ab initio molecular dynamics simulation study of dissociative electron attachment to C6H5(CH2)(n)Cl (n=0, 1, 2, 3, 4)

作者：Feng, Wen-Ling; Tian, Shan Xi^*

来源：International Journal of Mass Spectrometry, 2016, 399: 40-43.

DOI：10.1016/j.ijms.2016.02.008

• Dissociative electron attachment
• Ab initio molecular dynamics simulation
• 1-Chloroallcyl benzene
• Electron transfer
• Dissociation threshold

The C-Cl bond cleavages induced by electron attachment to 1-chloroalkyl benzenes [C6H5(CH2)(n)Cl, n = 0, 1, 2,3,4] are investigated with ab initio molecular dynamics simulations. The fragment Cl- is generated and the C-Cl bond cleavage time decreases with the increasing length of the alkyl chain. In the dissociative electron attachment processes, the incoming electron is initially captured to the local pi* virtual orbital of the phenyl group and then transfers to the anti-bond sigma* orbital of the remote C-Cl moiety; the variation of the C-Cl bond cleavage times shows a similar trend of the dissociation thresholds of C6H5(CH2)(n)Cl+e(-) -> C6H5(CH2)(n)center dot+Cl-.

• 出版日期2016-4-5
• 单位中国科学技术大学