[n ]Cycloparaphenylenes ([n ]CPPs) with n =5, 8, 10 and 12 and their noncovalent ring‐in‐ring and [m ]fullerene‐in‐ring complexes with m =60, 70 and 84 have been studied by direct and matrix‐assisted laser desorption ionization ((MA)LDI) and density‐functional theory (DFT). LDI is introduced as a straightforward approach for the sensitive analysis of CPPs, free from unwanted decomposition and without the need of a matrix. The ring‐in‐ring system of [[10]CPP⊃[5]CPP]^+. was studied in positive‐ion MALDI. Fragmentation and DFT indicate that the positive charge is exclusively located on the inner ring, while in [[10]CPP⊃C₆₀]^+. it is located solely on the outer nanohoop. Positive‐ion MALDI is introduced as a new sensitive method for analysis of CPP⊃fullerene complexes, enabling the detection of novel complexes [[12]CPP⊃C_{60, 70 and 84}]^+. and [[10]CPP⊃C₈₄]^+.. Selective binding can be observed when mixing one fullerene with two CPPs or vice versa, reflecting ideal size requirements for efficient complex formation. Geometries, binding and fragmentation energies of CPP⊃fullerene complexes from DFT calculations explain the observed fragmentation behavior.

中文翻译：

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通过（基质辅助）激光解吸/电离和密度泛函理论研究环对亚苯基（CPPs）及其环上非共价环和富勒烯环。

研究了n = 5、8、10和12的[ n ]环对亚苯基（[ n ] CPPs）及其m = 60、70和84的非共价环和[ m ]富勒烯配合物。直接和基质辅助激光解吸电离（（MA）LDI）和密度泛函理论（DFT）。引入LDI是对CPP进行灵敏分析的一种直接方法，它可以避免不必要的分解，并且不需要基质。[[10]CPP⊃[5] CPP] ⁺的环环系统^。在正离子MALDI中进行了研究。分段和DFT表明正电荷只位于在内环上，而在[[10]CPP⊃C ₆₀ ] ^+。它仅位于外部纳米环上。正离子MALDI作为一种新的灵敏方法用于CPP⊃富勒烯络合物的分析，可检测新型络合物[[12]CPP⊃C60、70_和84 ] ^+。和[10]CPP⊃C ₈₄ ] ^+。。将一种富勒烯与两种CPP混合时可以观察到选择性结合，反之亦然，这反映了有效形成络合物的理想尺寸要求。通过DFT计算得到的CPP⊃富勒烯配合物的几何形状，结合能和断裂能解释了观察到的断裂行为。