LiCaX_(4)^(-)(X=Cl,Br)超卤素阴离子结构设计及性质研究  

Structural Design and Properties of Superhalogen Anions LiCaX_(4)^(-)(X=Cl,Br)

作　　者：叶泽弘 杨辉 杜铭帅 YE Zehong;YANG Hui;DU Mingshuai(School of Public Health,Shandong Second Medical University,Weifang Shandong,261053;School of Chemistry and Chemical Engineering,Shanxi Datong University,Datong Shanxi,037009)

机构地区：[1]山东第二医科大学公共卫生学院,山东潍坊261053 [2]山西大同大学化学与化工学院,山西大同037009

出　　处：《山西大同大学学报（自然科学版）》2024年第2期7-10,共4页Journal of Shanxi Datong University(Natural Science Edition)

基　　金：山西大同大学大学生创新训练计划项目[2022-107];山西大同大学博士科研基金[2019-B-11]。

摘　　要：超卤素是基于团簇概念而延伸出的超原子分支,其独特的理化性质使其在许多领域大放异彩,超越了传统卤素。超卤素还可以用于构建具有特殊性质的化合物,以帮助开发新材料。基于已知的化学相关理论,设计了可能存在的异核阴离子LiCaX_(4)^(-)(X=Cl,Br)系统。运用mp2/6-311+g(3df)算法,获得几何结构特征、稳定性及垂直电子脱附能等数据。通过这些数据证实所设计的阴离子体系为超卤素阴离子。并且我们还发现这些阴离子的垂直电子脱附能会受到几何结构、配体种类、中心原子种类和额外电子分布这些因素的影响。Superhalogens are superatomic branches extended based on the concept of clusters,and their unique physicochemical properties make them shine in many fields beyond traditional halogens.Superhalogens can also be used to build compounds with special properties to help develop new materials.In this paper,heteronuclear anion LiCaX_(4)^(-)(X=Cl,Br)system was designed.Using the mp2/6-311+g(3df)algorithm,geometric structure characteristics,stability and vertical electron detachment energy of these anions were obtained.These data confirm that the designed anion system is belong to superhalogen anion.It is found that the vertical electron detachment energies of these anions can be affected by geometry,ligand species,central atom species,and the distribution of extralelectron.

关 键 词：异核超卤素 垂直电子脱附能 额外电子分布 

分 类 号：O641[理学—物理化学]