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首页> 外文期刊>RSC Advances >Electronic and electrochemical properties as well as flowerlike supramolecular assemblies of fulleropyrrolidines bearing ester substituents with different alkyl chain lengths
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Electronic and electrochemical properties as well as flowerlike supramolecular assemblies of fulleropyrrolidines bearing ester substituents with different alkyl chain lengths

机译：带有不同烷基链长的酯取代基的全吡咯烷的电子和电化学性质以及花状超分子组装

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摘要

A series of alkyl (methyl, ethyl, propyl, butyl) benzoate ester substituted fulleropyrrolidine derivatives (FP1-FP4) were synthesized and their electronic and electrochemical properties were investigated by means of absorption spectra, electronic structure calculation, and cyclic voltammetry (CV), respectively. The LUMO-HOMO energies and energy gaps of fullerene derivatives were estimated by the first reduction potential measured with CV combined with absorption spectra, which are consistent with those obtained from density functional theory (DFT) calculations. It was found that all fulleropyrrolidines showed very similar absorption spectra, orbital energies and redox behaviors, which are comparable with those of well-known phenyl-C61-butyric acid methyl ester (PCBM). The flowerlike supramolecular architectures obtained from the self-assembly of FP1-FP4 in chloroform-alcohol mixture solvents were characterized by scanning electron microscopy (SEM) and X-ray diffraction (XRD). A lamellar structure with a d-spacing of 1.92-2.02 nm that depends on the molecular size, corresponding to the thickness of a bilayer structure, suggested a face-to-face conformation of the substituent of C-60 and an interdigitation of the bare C-60 side packing. These fulleropyrrolidines have high C-60 content, are energetically PCBM-like, and are capable of forming complex flowerlike architectures, which provide fundamental insights into molecular design toward advanced fullerene materials.
机译：合成了一系列烷基（甲基，乙基，丙基，丁基）苯甲酸酯取代的全吡咯烷衍生物（FP1-FP4），并通过吸收光谱，电子结构计算和循环伏安法（CV）研究了它们的电子和电化学性质，分别。富勒烯衍生物的LUMO-HOMO能量和能隙通过CV与吸收光谱结合测得的第一个还原电位来估算，这与从密度泛函理论（DFT）计算得出的结果一致。发现所有的全吡咯烷都显示出非常相似的吸收光谱，轨道能量和氧化还原行为，这与众所周知的苯基-C61-丁酸甲酯（PCBM）相当。通过扫描电子显微镜（SEM）和X射线衍射（XRD）对由FP1-FP4在氯仿-醇混合溶剂中的自组装获得的花状超分子结构进行了表征。 d-间距为1.92-2.02 nm的层状结构，取决于分子大小，与双层结构的厚度相对应，表明C-60取代基的面对面构象和裸露的叉指状结构C-60侧包装。这些全氟吡咯烷具有很高的C-60含量，在能量上类似于PCBM，并且能够形成复杂的花状结构，从而为分子设计提供了基础，以研究高级富勒烯材料。

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