College of Chemistry, Fuzhou University, Fuzhou, Fujian 350116, People's Republic of China.
J Phys Chem A. 2023 Jul 13;127(27):5662-5672. doi: 10.1021/acs.jpca.3c02038. Epub 2023 Jun 27.
The ground-state electronic/geometrical structures of the three classical isomers (15)-C, (13)-C, and (8)-C as well as the corresponding embedded derivatives U@(15)-C, YCN@(13)-C, and U@(8)-C have been calculated at the density functional theory (DFT) level. Then, the isomers of C were theoretically identified by X-ray photoelectron spectroscopy (XPS) and near X-ray absorption fine-structure spectroscopy (NEXAFS). The spectral components of total spectra for carbon atoms in various local environments have been investigated. The ultraviolet-visible (UV-vis) absorption spectroscopies of U@(15)-C, YCN@(13)-C, and U@(8)-C have also been performed utilizing time-dependent (TD) DFT calculations. The UV-vis spectra are in good agreement with the experimental results. These spectra provide an effective method for the identification of isomers. The results of this study can offer useful data for further experimental and theoretical studies using X-ray and UV-vis spectroscopy methods on freshly synthesized fullerene isomers and their derivatives.
在密度泛函理论（DFT）水平上计算了三种经典异构体（15）-C、（13）-C 和（8）-C 以及相应的嵌入衍生物 U@（15）-C、YCN@（13）-C 和 U@（8）-C 的基态电子/几何结构。然后，通过 X 射线光电子能谱（XPS）和近 X 射线吸收精细结构光谱（NEXAFS）对 C 的异构体进行了理论鉴定。研究了各种局域环境中碳原子总光谱的谱分量。利用时间相关（TD）DFT 计算还对 U@（15）-C、YCN@（13）-C 和 U@（8）-C 的紫外可见（UV-vis）吸收光谱进行了研究。这些光谱与实验结果吻合得很好。这些光谱为异构体的鉴定提供了一种有效的方法。这项研究的结果可为使用 X 射线和 UV-vis 光谱方法对新合成的富勒烯异构体及其衍生物进行进一步的实验和理论研究提供有用的数据。
