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首页> 外文期刊>Chemistry: A European journal >Molecular Basis for the Recognition of Higher Fullerenes into Ureidopyrimidinone-Cyclotriveratrylene Self-Assembled Capsules
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Molecular Basis for the Recognition of Higher Fullerenes into Ureidopyrimidinone-Cyclotriveratrylene Self-Assembled Capsules

机译：识别富勒烯至尿嘧啶嘧啶酮-环戊四烯自组装胶囊的分子基础

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摘要

Fullerenes C-60, C-70, and C-84 may be readily encaged within a hydrogen-bonded dimeric capsule, based on two concave cyclotriveratrylene (CTV) scaffolds, each containing three self-complementary 2-ureido-4-[1H]-pyrimidinone (UPy) subunits. NMR spectroscopy and circular dichroism studies, complemented by dispersion-corrected DFT calculations, are reported with the aim of characterizing such capsule-fullerene complexes both structurally and energetically. Six fullerenes are considered: in agreement with experiments, calculations find that encapsulation is most favorable for C84 (on a par with C-90), and follows the trend C-60 < C-70 < C-76 < C-78 < C-84 approximate to C-90. As also found by NMR spectroscopy, the most stable capsules are formed by monomers of identical stereochemistry with UPy and the OMe groups of CTV in a mutual anti orientation and UPy-CTV ethylene linkers within the capsular surface plane. Up to C-78, encapsulation is favored by increasing host-guest contacts, but the trend is thereafter increasingly inhibited by growing capsule strain.
机译：富勒烯C-60，C-70和C-84可以很容易地包裹在氢键结合的二聚体胶囊中，该胶囊基于两个凹形的环三碳杂戊二烯（CTV）支架，每个支架包含三个自我互补的2-ureido-4- [1H] -嘧啶酮（UPy）亚基。据报道，NMR光谱学和圆二色性研究得到色散校正的DFT计算的补充，目的是从结构上和能量上表征这种胶囊-富勒烯络合物。考虑了六种富勒烯：与实验一致，计算发现封装对于C84最有利（与C-90相当），并遵循趋势C-60

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