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首页> 外文期刊>RSC Advances >The effect of the second coordination sphere on the magnetism of [Ln(NO3)3(H2O)3]·(18-crown-6) (Ln = Dy and Er)
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The effect of the second coordination sphere on the magnetism of [Ln(NO3)3(H2O)3]·(18-crown-6) (Ln = Dy and Er)

机译：第二配位球对[Ln（NO3）3（H2O）3]·（18-crown-6）的磁性的影响（Ln = Dy和Er）

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The objective of this work was the exploration of the effect of the second coordination sphere on the magnetic properties of [Ln(NO _(3) ) _(3) (H _(2) O) _(3) ]·(18C6) (Ln = Dy ( 1 ) and Er ( 2 )) compounds comprising co-crystallized 18-crown-6 ethers. Both compounds were identified as field-induced single molecule magnets (SMMs) with estimated magnetization reversal barriers U _(eff) = 66–71 K for 1 and U _(eff) = 21–24 K for 2 . Theoretical calculations with the B3LYP functional revealed substantial change and redistribution of the electrostatic potential upon accounting for the second coordination sphere represented by two 18C6 molecules, which resulted in the change of the crystal-field around metal atoms. As a result, the multireference CASSCF calculations exposed significant impact of the second coordination sphere on the energy splitting of the respective ~(6) H _(15/2) (Dy ~(III) ) and ~(4) I _(15/2) (Er ~(III) ) ground states, the magnetization reversal barrier and the magnetic anisotropy parameters. Moreover, the calculated magnetization reversal barriers, U _(calc.) = 57 K for 1 and U _(calc.) = 16 K for 2 , are in good agreement with the experimental values accentuating the importance of the second coordination sphere on the magnetic properties of SMMs.
机译：这项工作的目的是探索第二配位球对[Ln（NO _（3））_（3）（H _（2）O）_（3）]·（18C6）的磁性的影响）（Ln = Dy（1）和Er（2））化合物，包含共结晶的18冠6醚。两种化合物均被确定为场感应单分子磁体（SMM），其1的磁化​​反转势垒U _（eff）= 66–71 K，2的U _（eff）= 21–24K。用B3LYP官能团进行的理论计算表明，考虑到由两个18C6分子代表的第二配位球，静电势发生了显着变化和重新分布，这导致了金属原子周围的晶体场发生了变化。结果，多参考CASSCF计算暴露了第二个协调球对〜（6）H _（15/2）（Dy〜（III））和〜（4）I _（15）的能量分裂的重大影响。 / 2）（Er〜（III））基态，磁化反转势垒和磁各向异性参数。此外，计算得出的磁化反转势垒，U _（calc。）= 57 K（1）和U _（calc。）= 16 K（2），与强调第二配位球在金属上的重要性的实验值非常吻合。 SMM的磁性。

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