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首页> 外文会议>Meeting of the Electrochemical Society;International Meeting on Chemical Sensors >(Invited) Preparation of Open-Cage Fullerene Derivatives By Rhodium(I)-Catalyzed 2+2+2 Cycloaddition of Diynes and C_(60): Synthesis, Computational Studies and Application in Perovskite Solar Cells
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(Invited) Preparation of Open-Cage Fullerene Derivatives By Rhodium(I)-Catalyzed 2+2+2 Cycloaddition of Diynes and C_(60): Synthesis, Computational Studies and Application in Perovskite Solar Cells

机译：（邀请）通过铑（I）制备开放式富勒烯衍生物 - 催化2 + 2 + 2脱稻和C_（60）的环加成：在Perovskite太阳能电池中的合成，计算研究和应用

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摘要

Since the discovery of C_(60) in 1985, fullerenes have attracted the attention of chemists due to their unique structure, properties and reactivity, along with their potential applications in a variety of fields ranging from materials science to biomedicine. The preparation of cyclohexadiene-fused C_(60) derivatives can be achieved by [2+2+2] cycloaddition reactions of C_(60) with alkynes. This particular class of fullerene derivatives is interesting from the synthetic point of view because they can be converted into the corresponding open-cage bis(fulleroids) when subjected to photochemical conditions. Based on our previous theoretical DFT study that showed the viability of a rhodium-catalyzed [2+2+2] cycloaddition reaction of two alkynes and C_(60), here we report the first example of [2+2+2] cycloaddition involving C_(60) and diynes under catalytic conditions promoted by a rhodium(I) catalyst, which leads to the formation of a series of bis(fulleroids). The process takes place in a single step and no photoexcitation is required. The process mechanism has been studied by means of DFT calculations, proving that the cyclohexadiene-fused intermediate resulting from a [2+2+2] cycloaddition evolves into the final product through a Rh-catalyzed di-π-methane rearrangement. Finally, the electrochemical behavior of the synthesized products has also been studied, as well as their performance as electron transporting materials (ETMs) in perovskite solar cells (PSCs).
机译：自1985年的C_（60）发现以来，富勒森由于其独特的结构，性能和反应性而引起了化学家的注意，以及它们在各种田地中的潜在应用，这些田地在物料科学到生物医学。环己二烯熔融C_（60）衍生物的制备可以通过与炔烃的[2 + 2 + 2]环加成反应来实现。这种特定类别的富勒烯衍生物是有趣的，因为它们可以在经过光化学条件时转化为相应的开放式笼子BIS（浓毒品）。基于我们之前的理论DFT研究，显示了两种炔烃和C_（60）的铑催化的[2 + 2 + 2]环加成反应的可行性，在此报告[2 + 2 + 2]环加入的第一个例子C_（60）和DIγ在铑（I）催化剂促进的催化条件下，其导致形成一系列BIS（穷星）。该过程在单一的步骤中进行，并且没有必需的光焦虑。已经通过DFT计算研究了方法机制，证明了由[2 + 2 + 2]环加油产生的环己二烯融合中间体通过RH催化的二π-甲烷重排进入最终产物。最后，还研究了合成产物的电化学行为，以及它们在钙钛矿太阳能电池（PSC）中作为电子传输材料（ETMS）的性能。

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