近日，德国马普所Josep Cornella及其研究组合成和分离出具有猝灭磁响应的三线态bismuthinidene。该项研究成果发表在2023年5月18日出版的《科学》上。

在该研究中，研究人员报道了一种具有刚性大配体的单配位bismuthinidene的合成跟表征。所有磁测量（SQUID、NMR）都提示这是一个抗磁性化合物。然而，多构象量子化学计算预测该化合物的基态以自旋三线态为主(76%)。这一物质表现出的抗磁性被解释为一个非常大的自旋-轨道偶合（SOC）诱发的超过4500 cm-1的正零场分裂，导致MS = 0的磁亚单位从电子基态热力学分离出来。

据介绍，自旋-轨道耦合（SOC）是一种重元素的内在属性，直接影响化合物的电子结构。

附：英文原文

Title: Synthesis and isolation of a triplet bismuthinidene with a quenched magnetic response

Author: Yue Pang, Nils Nthling, Markus Leutzsch, Liqun Kang, Eckhard Bill, Maurice van Gastel, Edward Reijerse, Richard Goddard, Lucas Wagner, Daniel SantaLucia, Serena DeBeer, Frank Neese, Josep Cornella

Issue&Volume: 2023-05-18

Abstract: Large Spin-Orbit Coupling (SOC) is an intrinsic property of the heavy-elements that directly affects the electronic structures of the compounds. Herein we report the synthesis and characterization of a mono-coordinate bismuthinidene featuring a rigid and bulky ligand. All magnetic measurements (SQUID, NMR) point to a diamagnetic compound. However, multiconfigurational quantum chemical calculations predict the ground state of the compound to be dominated (76%) by a spin-triplet. The apparent diamagnetism is explained by an extremely large SOC induced positive zero-field-splitting of more than 4500 cm1 that leaves the MS = 0 magnetic sublevel thermally isolated in the electronic ground state.

DOI: adg2833

Source: https://www.science.org/doi/10.1126/science.adg2833