ABSTRACT We have investigated [2+3] cycloaddition reactions occurred thorough the addition of 1,3-dipoles, azomethine ylide derivatives (RHC-NH+-CHR–), to [6, 6] ring fusion bonds of a fullerene C60 cage, in order to design new pincer fullerene ligands. The negative values of [2+3] cycloaddition reaction energies indicate the exothermic character of formation of the considered pincer fullerenes. Exploring of the effects of nature of the flanking arms on fullerene pincer ligands based on the frontier molecular orbital analysis (FMO) indicates that reaction energies well correlate with HOMO of 1,3 dipoles. The pincer-ligated metal complexes obtained by the addition of transition metals to the pincer bites. Natural bonding orbital analyses (NBO) are performed to investigate the delocalisation of the localised bonds and lone pairs of donor nitrogen atoms and the transition metals in the considered pincer-ligated metal complexes. Based on our results, the strongest interaction among all the interactions is due to the delocalisation of electrons from lone pairs of central nitrogen atoms to the LP* of the transition metal, following by the lone pairs of nitrogen atoms in the flanking arms.

中文翻译：

---

通过偶氮甲碱叶立德与富勒烯笼的 [2+3] 环加成设计新的钳状富勒烯配体：DFT 研究

摘要 我们研究了通过将 1,3-偶极子、偶氮甲碱叶立德衍生物 (RHC-NH+-CHR-) 添加到富勒烯 C60 笼的 [6, 6] 环融合键中发生的 [2+3] 环加成反应，在为了设计新的钳状富勒烯配体。[2+3] 环加成反应能量的负值表明形成所考虑的钳状富勒烯的放热特征。基于前沿分子轨道分析 (FMO) 探索侧翼臂的性质对富勒烯钳形配体的影响表明反应能与 1,3 偶极子的 HOMO 密切相关。通过将过渡金属添加到钳口中获得的钳口连接金属配合物。进行自然键合轨道分析 (NBO) 以研究所考虑的钳形连接金属配合物中的局部键和供体氮原子孤对和过渡金属的离域化。根据我们的结果，所有相互作用中最强的相互作用是由于电子从中心氮原子的孤对电子离域到过渡金属的 LP*，其次是侧翼臂中的氮原子孤对。