A family of hexakis-substituted [60]fullerene adducts endowed with the well-known tridentate 2,6-bis(pyrazol-1-yl)pyridine (bpp) ligand for spin-crossover (SCO) systems has been designed and synthesized. It has been experimentally and theoretically demonstrated that these molecular scaffolds are able to form polynuclear SCO complexes in solution. UV-vis and fluorescence spectroscopy studies have allowed monitoring of the formation of up to six Fe(II)–bpp SCO complexes. In addition, DFT calculations have been performed to model the different complexation environments and simulate their electronic properties. The complexes retain SCO properties in the solid state exhibiting both thermal- and photoinduced spin transitions, as confirmed by temperature-dependent magnetic susceptibility and Raman spectroscopy measurements. The synthesis of these complexes demonstrates that [60]fullerene hexakis-adducts are excellent and versatile platforms to develop polynuclear SCO systems in which a fullerene core is surrounded by a SCO molecular shell.

中文翻译：

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[60]富勒烯的Hexakis-加合物作为多核自旋交叉分子的分​​子支架

已经设计并合成了一系列六取代的 [60] 富勒烯加合物，该加合物具有众所周知的三齿 2,6-双(吡唑-1-基)吡啶 (bpp) 配体，用于自旋交叉 (SCO) 系统。实验和理论证明，这些分子支架能够在溶液中形成多核SCO复合物。紫外-可见和荧光光谱研究允许监测多达六种 Fe( II)–bpp SCO 配合物。此外，还进行了 DFT 计算来模拟不同的络合环境并模拟它们的电子特性。配合物在固态下保留 SCO 特性，表现出热和光诱导的自旋跃迁，这已通过与温度相关的磁化率和拉曼光谱测量得到证实。这些配合物的合成表明，[60] 富勒烯六加合物是开发多核 SCO 系统的优秀和多功能平台，其中富勒烯核被 SCO 分子壳包围。