In order to design magnetically active molecular materials, it is desirable to arrange paramagnetic molecules in one dimension, which may lead to a molecular bar magnet. For this purpose, vanadocenyl units with three unpaired electrons each can be stacked in a head-to-head fashion. The target compound in this work is 1,8-bisvanadocenyl naphthalene, where the naphthalene backbone serves as a clamp keeping two vanadocene units together. The target compound in this work is obtained through the reaction of the disodium salt of 1,8-biscyclopentadiendiylnaphthalene with the cyclopentadienyl vanadium (CpV) transfer reagent [V(μ₂-Cl)(η⁵-Cp)(thf)]₂. The 1,8-bisvanadocenyl naphthalene is fully characterized. In addition, variable temperature ¹H NMR spectroscopy, X-ray structure analysis, magnetic measurements and DFT calculations have been performed. In both experiment and theory, a weak antiferromagnetic coupling between the spin centers is found, with the spin highly localized on the V(II) ions.

中文翻译：

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头对头堆叠钒钛矿的合成，表征和磁性能

为了设计磁性活性分子材料，期望将顺磁性分子以一维排列，这可能导致分子棒状磁体。为此，具有三个未成对电子的钒二烯基单元可以头对头的方式堆叠。在这项工作中的目标化合物是1,8-双钒二烯基萘，其中萘主链充当将两个钒二烯单元保持在一起的夹具。在这项工作中的目标化合物是通过1,8- biscyclopentadiendiylnaphthalene与环戊二烯基钒（CPV）转移试剂[V（μ的二钠盐的反应而得到的₂ -Cl）（η ⁵ -Cp）（THF）] ₂。1,8-双vandocdocenyl萘已得到充分表征。此外，可变温度¹已经进行了1 H NMR光谱，X射线结构分析，磁测量和DFT计算。在实验和理论上，都发现自旋中心之间存在弱的反铁磁耦合，并且自旋高度集中在V（II）离子上。