硅取代并五苯的结构及磁性研究  

The study of geometric and magnetic properties of silicon-modified pentacene

作　　者：杨洪芳[1] 孔令乾[1] 徐静[1] 周连文 YANG Hong-fang;KONG Ling-qian;XU Jing;ZHOU Lian-wen(College of Textile and Clothing,Dezhou University,Dezhou 253023,China;College of Chemistry and Chemical Engineering,Dezhou University,Dezhou 253023,China)

机构地区：[1]德州学院纺织服装学院,山东德州253023 [2]德州学院化学化工学院,山东德州253023

出　　处：《化学研究与应用》2019年第9期1684-1687,共4页Chemical Research and Application

基　　金：国家自然科学基金项目(51505065)资助;山东省自然科学基金项目(ZR2016BL13,ZR2015EQ021)资助;山东省高校科技发展计划项目(J16LC55)资助

摘　　要：本文中我们理论设计了一类硅取代并苯,并且采用DFT和CASSCF方法计算并分析了其结构和电子性质。研究表明,硅取代并苯从一个环到四个环仍保持闭壳层单重态(CS态)基态属性,扩展到五个环即硅取代并五苯时,体系开始以开壳层破损态单重态(BS态)为能量基态并具有明显的双自由基性质,这与母体并五苯是闭壳层\单重态基态的情况截然不同。同时,其BS态能量基态导致其内部具有明显的反铁磁性,这使得硅取代并五苯具有了构建磁性可控反铁磁性材料的应用潜力。这项工作为设计开发并苯基磁性材料提供了一个合理思路,具有一定的应用意义。In this work,the parent and silicon-modified acenes are computationally studied.Calculations predict that the silicon-modified pentacene begins to possess the open-shell broken-symmetry(BS)singlet ground state with obvious diradical character.In the meanwhile,the smaller silicon-modified acenes(from silicon-modified benzene to silicon-modified tetracene)are still closed-shell singlets.As we know,the pentacene has been widely applied in the field of electronic devices.But its closed-shell singlet ground state limits its application in the magnetic field.Our silicon modification makes silicon-modified pentacene exhibit the open-shell broken-symmetry(BS)singlet diradical ground state with obvious antiferromagnetic character,further offers silicon-modified pentacene the potential to build magnetic-controllable antiferromagnetic materials.

关 键 词：硅取代并五苯 开壳层单重态双自由基 反铁磁性 密度泛函理论 

分 类 号：O641[理学—物理化学]