2,3,6,7,10,11-六溴三亚苯基的离解电子附着

Dissociative Electron Attachment to 2,3,6,7,10,11-Hexabromotriphenylene.

作者信息

Goryunkov Alexey A, Asfandiarov Nail L, Muftakhov Mars V, Ioffe Ilya N, Solovyeva Vera A, Lukonina Natalia S, Markov Vitaliy Yu, Rakhmeyev Rustam G, Pshenichnyuk Stanislav A

机构信息

Department of Chemistry , Lomonosov Moscow State University , Leninskie Gory, 1-3 , Moscow 119991 , Russia.

Institute of Molecule and Crystal Physics , Subdivision of the Ufa Federal Research Centre of the Russian Academy of Sciences , Prospekt Octyabrya, 151 , Ufa 450075 , Russia.

出版信息

J Phys Chem A. 2020 Jan 30;124(4):690-694. doi: 10.1021/acs.jpca.9b11088. Epub 2020 Jan 17.

DOI:10.1021/acs.jpca.9b11088

PMID:31914729

Abstract

2,3,6,7,10,11-Hexabromotriphenylene (HBTP) and 2,3,6,7,10-pentabromotriphenylene (PBTP) were investigated by means of dissociative electron attachment spectroscopy (DEAS). The dominant decay channel of the transient molecular negative ions consists of elimination of Br with resonances in the low electron energy region. Formation of long-lived parent anions with autodetachment lifetime = 310 μs is observed at thermal electron energies. The adiabatic electron affinities, = 1.12 ± 0.1 eV in HBTP and 1.09 ± 0.1 eV in PBTP, evaluated using a simple Arrhenius approach are in good agreement with those predicted by DFT (XYG3/Def2-TZVPP//PBE0/Def2-TZVPP) calculations.

摘要

采用离解电子附着光谱法（DEAS）对2,3,6,7,10,11-六溴三亚苯（HBTP）和2,3,6,7,10-五溴三亚苯（PBTP）进行了研究。瞬态分子负离子的主要衰变通道包括在低电子能量区域通过共振消除溴。在热电子能量下观察到自脱附寿命为310微秒的长寿命母体阴离子的形成。使用简单的阿仑尼乌斯方法评估得出，HBTP的绝热电子亲和能为1.12±0.1电子伏特，PBTP的绝热电子亲和能为1.09±0.1电子伏特，这与密度泛函理论（DFT，XYG3/Def2-TZVPP//PBE0/Def2-TZVPP）计算预测的结果高度吻合。