摘要
对反夹心体系[M(AIP)](C5H5)[M’(AIP)](M,M’=V,Cr,Mn;AIP=1-氨基-3-亚氨基-1-丙烯脱氢阴离子,C3N2H5-)进行了理论研究.结果表明,V-Cr体系存在五重态、七重态和九重态的多稳态构型;Cr-Mn体系存在三重态、五重态和七重态的多稳态构型.在上述体系中,金属原子的价态会随着异构体自旋态的不同而有所改变,V,Cr和Mn原子均可出现+1和+2价.由于V-Cr和Cr-Mn体系一些双稳态构型间的自旋交叉能垒较低,这使自旋交叉和价态互变过程变得可能.解离能的研究结果表明,V-Cr体系解离能较大,而Cr-Mn体系解离能略小,两类体系均较稳定.[M(AIP)](C5H5)[M’(AIP)]存在自旋交叉和价态互变的可能性,并具有较好的解离稳定性,具有成为分子磁性材料的潜能.
The inverse sandwiches [M( AIP)]( C5H5)[M’( AIP)]( M,M’= V,Cr,Mn;AIP = dehydrogenated-1-amino-3-imino-prop-1-ene anion,C3N2H5-) were theoretically studied. The calculated results show that V-Cr system has the quintet,septet,and nonet multistable states;and Cr-Mn system has the triplet,quintet and septet multistable states. In these systems,the valence states of metal atoms vary with the spin states of isomers,the variable valence states of +1 and +2 could be observed in V,Cr and Mn atoms. Due to the low spin crossing barriers between some bistable states of V-Cr and Cr-Mn systems,the spin crossover and valence tautomerism become possible. Since [M( AIP)]( C5H5)[M’( AIP)]not only performs the spin crossover and valence tautomerism,but also has the stability against dissociation,these molecules are potential candidate for molecular magnetic materials.
作者
刘楠楠
王建
LIU Nannan;WANG Jian(Chemistry Center,College of Food Engineering,Harbin University of Commerce,Harbin 150076,China;Institute of Theoretical Chemistry,Jilin University,Changchun 130021,China)
出处
《高等学校化学学报》
SCIE
EI
CAS
CSCD
北大核心
2019年第10期2128-2134,共7页
Chemical Journal of Chinese Universities
基金
国家自然科学基金(批准号:21703049)资助~~
作者简介
联系人:刘楠楠,女,博士,副教授,主要从事理论化学研究.E-mail:liunannyl@163.com.
