以氟化碳分子笼为配体的新型超级卤素团簇的理论设计
详细信息 查看官网全文
- 英文论文题名：Thoeretical Design of Novel Hyperhalogens with Fluorinated Molecular Cages as Ligands
- 论文作者：孙伟明 ; 李祥辉 ; 陈敬华
- 英文论文作者：Wei-Ming Sun ; Xiang-Hui Li ; Jing-Hua Chen ; Department of Basic Chemistry ; Faculty of Pharmacy ; Fujian Medical University ; Medical Technology and Engineering College ; Fujian Medical University
- 年：2016
- 作者机构：福建医科大学药学院基础化学系;福建医科大学医学技术与工程学院;
- 论文关键词：团簇 ; 超卤素 ; 氟化碳分子笼 ; 理论计算
- 会议召开时间：2016-07-01
- 会议录名称：中国化学会第30届学术年会摘要集-第十八分会：电子结构理论方法的发展与应用
- 语种：中文
- 分类号：O641.4
- 学会代码：ZGHY
- 会议名称：中国化学会第30届学术年会-第十八分会 ; 电子结构理论方法的发展与应用
- 会议地点：中国辽宁大连
- 主办单位：中国化学会
- 学会名称：中国化学会
- 页数：1
- 文件大小：257k
- 原文格式：D
- 会议级别：全国
摘要
超级卤素(Hyperhalogen)是一类具有比其超卤素配体具有更高电子亲和势的团簇~([1])。由于此类团簇具有很强的氧化能力,因此在化学领域具有非常重要的应用价值~([2])。基于密度泛函理论,本文首次探究了氟化碳分子笼作为超级卤素构造单元的潜力。我们以C_8F_7分子笼为配体设计了一系列M(C_8F_7)_2~–(M=Li、Na和K)和M(C_8F_7)_3~–(M=Be、Mg和Ca)超级卤素阴离子,系统讨论了其几何结构、电子结构、稳定性和垂直电子拆分能(VDE)等性质。本文不但为新型超级卤素设计提供新方法,而且激起更多对超原子的研究兴趣。
Hyperhalogens are a series of clusters with higher electron affinities than their superhalogen ligands.In view of their high electron affinity, these species are of great importance in chemistry as they can act as strong oxidizing agents.Based on the density functional theory(DFT) for exchange-correlation potential, the potential of molecular fluorocarbon cages serving as building blocks of hyperhalogens is investigated for the first time.In this work, a series of hyperhalogen anions, i.e., M(C_8F_7)_2~–(M = Li, Na, and K) and M(C_8F_7)_3~–(M = Be, Mg, and Ca), have been achieved, and their geometric and electronic structures, statbility, and vertical electron detachment energies(VDE) were systemically studied.We hope this study could not only provide an approach to construct hyperhalogens of new type but stimulate more research interests in superatom chemistry.
Hyperhalogens are a series of clusters with higher electron affinities than their superhalogen ligands.In view of their high electron affinity, these species are of great importance in chemistry as they can act as strong oxidizing agents.Based on the density functional theory(DFT) for exchange-correlation potential, the potential of molecular fluorocarbon cages serving as building blocks of hyperhalogens is investigated for the first time.In this work, a series of hyperhalogen anions, i.e., M(C_8F_7)_2~–(M = Li, Na, and K) and M(C_8F_7)_3~–(M = Be, Mg, and Ca), have been achieved, and their geometric and electronic structures, statbility, and vertical electron detachment energies(VDE) were systemically studied.We hope this study could not only provide an approach to construct hyperhalogens of new type but stimulate more research interests in superatom chemistry.
引文
[1]M.Willis,M.Gotz,A.K.Kandalam,et al.,Angew.Chem.Int.Ed.,2010,49:8966.
[2]S.Giri,S.Behera,and P.Jena,Angew.Chem.Int.Ed.,2014,53:13916.
[2]S.Giri,S.Behera,and P.Jena,Angew.Chem.Int.Ed.,2014,53:13916.
© 2004-2018 中国地质图书馆版权所有 京ICP备05064691号 京公网安备11010802017129号 地址：北京市海淀区学院路29号 邮编：100083 电话：办公室：(+86 10)66554848；文献借阅、咨询服务、科技查新：66554700 |