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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Vis-Near-IR Spectroscopic and Time-Dependent DFT Study of Reduced Singly Bonded C-60 Species
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Vis-Near-IR Spectroscopic and Time-Dependent DFT Study of Reduced Singly Bonded C-60 Species

机译：减少结合的C-60物种的可见-近红外光谱和时变DFT研究

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摘要

Reduced fullerenes and fullerene derivatives exhibit intense absorptions in the vis-near-IR (vis-NIR) region. The absorptions are sensitive toward the addition pattern, number of addends, and oxidation state of the fullerene species and are used as an important benchmark for identifying anionic fullerene species. Similar absorptions are also shown for the reduced singly bonded C-60 species, which are electronically different from reduced fullerene derivatives. However, much less work has been carried out on the vis-NIR spectroscopic study of the anionic singly bonded C-60 species, likely due to the difficulty in controlled production of these species. Herein, we report the vis-NIR spectroscopic study of the mono- and dianions of the singly bonded C-60 species (RC60-, R-C60-, and RC602-center dot), which are selectively generated by controlled-potential bulk electrolysis (CPE) of the singly bonded C60 dimer and C-60 oxazolino heterocycles. Time-dependent density functional theory (TD-DFT) calculations were performed to rationalize the experimental results.
机译：还原的富勒烯和富勒烯衍生物在vis-near-IR（vis-NIR）区域表现出强烈的吸收。吸收对富勒烯物质的加成方式，加成物数量和氧化态敏感，并用作鉴定阴离子富勒烯物质的重要基准。对于还原的单键结合的C-60物质，也显示出相似的吸收，其电子方式与还原的富勒烯衍生物不同。然而，对阴离子单键结合的C-60物质的近红外光谱研究很少进行，这可能是由于这些物质难以控制生产。在这里，我们报告可见-近红外光谱研究的单键和C的C-60物种（RC60-，R-C60-和RC602-中心点）的物种，这是由受控电位的本体电解选择性产生的单键结合的C60二聚体和C-60恶唑啉基杂环的（CPE）。进行了基于时间的密度泛函理论（TD-DFT）计算，以使实验结果合理化。

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