当前位置: X-MOL 学术Chem. Commun. › 论文详情
Our official English website, www.x-mol.net, welcomes your feedback! (Note: you will need to create a separate account there.)
Chemical and in silico tuning of the magnetisation reversal barrier in pentagonal bipyramidal Dy(iii) single-ion magnets†
Chemical Communications ( IF 4.9 ) Pub Date : 2018-07-10 00:00:00 , DOI: 10.1039/c8cc03929a
Angelos B. Canaj 1, 2, 3, 4, 5 , Mukesh Kumar Singh 6, 7, 8, 9 , Claire Wilson 1, 2, 3, 4, 5 , Gopalan Rajaraman 6, 7, 8, 9 , Mark Murrie 1, 2, 3, 4, 5
Affiliation  

Two new air-stable axial Dy(III) single-ion magnets, [Dy(H2O)5(HMPA)2]Cl3·HMPA·H2O (1) and [Dy(H2O)5(HMPA)2]I3·2HMPA (2) (HMPA = hexamethylphosphoramide), exhibit magnetic hysteresis which remains open up to 9 K for 1@Y and 10 K for 2@Y, respectively. Ab initio calculations, using step-by-step elimination of fragments to generate a series of model complexes, reveal that the secondary coordination sphere plays a key role in controlling the magnetisation reversal barrier and predict that the removal of outer-sphere molecules and anions will enhance the barrier further.

中文翻译:

五角双锥Dy(iii)单离子磁体的磁化反转势垒的 化学和计算机调谐

两个新的空气稳定轴向Dy(III)单离子磁体[Dy(H 2 O)5(HMPA)2 ] Cl 3 ·HMPA·H 2 O(1)和[Dy(H 2 O)5(HMPA) )2 ] I 3 ·2HMPA(2)(HMPA =六甲基磷酰胺),表现出磁滞,该磁滞对于1 @Y保持开放至9 K,对于2 @Y保持开放至10K 。从头算 计算,使用逐步消除碎片的方法生成一系列模型配合物,揭示了次级配位球在控制磁化反转势垒中起着关键作用,并预测去除外层分子和阴离子将增强进一步的障碍。
更新日期:2018-07-10
down
wechat
bug