纠缠电子驱动醌式钴二聚体配合物中的非超交换机制
Entangled Electrons Drive a non-Superexchange Mechanism in a Cobalt Quinoid Dimer Complex
摘要：
化学的一个中心主题是理解驱动化学转化的机制。在有机金属化学中一个众所周知的、被高度引用的机制是超交换机制，其中两个或更多个金属中心上的未成对电子通过桥连配体的电子对相互作用。我们使用新的合成和计算相结合，以表明这种相互作用实际上可能会发生一个更直接的机制比超交换，是基于直接的量子纠缠的两个金属中心。具体而言，我们合成和实验表征了一种新型的钴二聚体配合物与苯醌桥联配体和研究其电子结构的变分双电子约化密度矩阵方法使用大的活性空间。这一结果在无机机制和量子纠缠之间建立了新的联系，从而为设计强相关的有机金属化合物开辟了新的可能性，这些化合物的磁性和自旋性质在超导体、储能、热电和自旋电子学中具有应用。
英文摘要：
A central theme in chemistry is the understanding of the mechanisms that drive chemical transformations. A well-known, highly cited mechanism in organometallic chemistry is the superexchange mechanism in which unpaired electrons on two or more metal centers interact through an electron pair of the bridging ligand. We use a combination of novel synthesis and computation to show that such interactions may in fact occur by a more direct mechanism than superexchange that is based on direct quantum entanglement of the two metal centers. Specifically, we synthesize and experimentally characterize a novel cobalt dimer complex with benzoquinoid bridging ligands and investigate its electronic structure with the variational two-electron reduced density matrix method using large active spaces. The result draws novel connections between inorganic mechanisms and quantum entanglement, thereby opening new possibilities for the design of strongly correlated organometallic compounds whose magnetic and spin properties have applications in superconductors, energy storage, thermoelectrics, and spintronics.
机构、总结、中文摘要均由AI分析而来，可能存在错误，请以论文正文为准。
