Diradical Character and Controllable Magnetic Properties in Chitin Through Radical Modification  

作　　者：KONG Lingqian YANG Hongfang QIAN Zhaohong ZHOU Lianwen ZHANG Mei XU Jing 孔令乾;杨洪芳;钱兆红;周连文;张梅;徐静(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]College of Textile and Clothing,Dezhou University,Dezhou 253023,China [2]College of Chemistry and Chemical Engineering,Dezhou University,Dezhou 253023,China

出　　处：《Journal of Donghua University(English Edition)》2022年第1期15-21,共7页东华大学学报（英文版）

基　　金：Natural Science Foundation of Shandong Province,China(Nos.ZR2016BL13 and ZR2015EQ021);National Natural Science Foundation of China(No.51505065);Foundation for Science and Technology of Shandong Provincial Universities,China(No.J16LC55)。

摘　　要：The parent and radical-modified chitin units are computationally studied and the parent chitin unit possesses closed-shell singlet(CS)state as its ground state.Two radicals(CH_(3)·and CH_(3)CH_(2)·)are chosen to modify the parent chitin unit.Calculations predict that CH_(3)CH_(2)·-modified chitin unit possesses the open-shell broken-symmetry(BS)singlet diradical ground state,different from that CH_(3)·-modified chitin unit is a triplet diradical.That is to say,the magnetic conversion can occur from nonmagnetic exchange coupling to antiferromagnetic(AFM)or ferromagnetic(FM)exchange coupling by means of the radical modification method.The present work helps to get a basic understanding of structures and electronic properties of chitin and its radical-modified derivatives at the atomistic level.Moreover,it also provides a feasible way to design new chitin-based magnetic materials and organic magnetic switches.

关 键 词：radical-modified chitin DIRADICAL magnetic conversion density functional theory(DFT) 

分 类 号：TS151[轻工技术与工程—纺织材料与纺织品设计]