超卤素氧化苯分子可能性的理论研究  

Theoretical study on the possibility of benzene molecule oxidization by superhalogens

作　　者：薛朵梅 李莹 贾士芳[1] 高竹青 王慧[1] 郝秀丽[1] 陈泽仁 XUE Duomei;LI Ying;JIA Shifang;GAO Zhuqing;WANG Hui;HAO Xiuli;CHEN Zeren(College of Chemical Engineering and Technology,Taiyuan University of Science and Technology,Taiyuan 030000,China;College of Chemistry,Jilin University,Changchun 130032,China;College of Machinery and Vehicle Engineering,Taiyuan University of Technology,Taiyuan 030000,China)

机构地区：[1]太原科技大学化学工程与技术学院,山西太原030000 [2]吉林大学化学学院,吉林长春130032 [3]太原理工大学机械与运载工程学院,山西太原030000

出　　处：《东北师大学报(自然科学版)》2025年第1期102-106,共5页Journal of Northeast Normal University(Natural Science Edition)

基　　金：山西省重点研发计划项目(202102090301026);山西省人才科研启动基金资助项目(DC2200004913);博士(后)科研启动基金资助项目(20192065)。

摘　　要：研究了超卤素氧化苯(C_(6)H_(6))分子的可行性.为表征各类超卤素(X)氧化苯分子的可能性,基于密度泛函理论(DFT),研究两者形成的复合物C_(6)H_(6)/X(X=GaF_(4)、InF_(4)和SbF_(6))的结构特点、电荷流动、自旋密度分布、结合能和垂直电离势(VIPs).结果表明:超卤素可以与苯分子形成稳定的电荷转移型复合物,该研究验证了超卤素分子的强氧化能力,并为开发有前途且功能强大的氧化剂开辟一条新途径.Inspired by the recent work on superhalogens are able to form stable ionic compounds with benzene,we made an attempt to investigate the feasibility of oxidizing benzene(C_(6)H_(6))with superhalogen molecules in this work.Based on density functional theory(DFT)calculation,the structure characteristics,charge flow,spin density distribution,binding energy and vertical ionization potentials(VIPs)of C_(6)H_(6)/X(X=GaF_(4),InF_(4),and SbF_(6))compounds formed by these two compounds were investigated.This finding shows strong oxidizability of superhalogens and open a new avenue for developing promising and powerful oxidizing agents.

关 键 词：超卤素 氧化 电荷转移 苯环 密度泛函理论 

分 类 号：O64[理学—物理化学]