| Cite this article as: Chen Xin. Electronic structure and ultraviolet spectrum of p-C6H4-C20 [J]. J. At. Mol. Phys.(原子与分子物理学报), 2025, 42: 031004 (in Chinese) |
| Electronic structure and ultraviolet spectrum of p-C6H4-C20 |
| Hits 140 Download times 134 Received:July 26, 2023 Revised:August 13, 2023 |
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| DOI
10.19855/j.1000-0364.2025.031004 |
| Key Words
p-C6H4-C20, bone orders, UV spectrum, electron-hole analyses, π-electron delocalization analyses |
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| Abstract
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| Geometry optimization of p-C6H4-connected cyclo[20]carbon (p-C6H4-C20) was carried out at M062X/6-311G (d, p) level，three kinds of bond orders (Mayer, Laplacian, and Wiberg), electron-hole distributions, localized orbital locators (LOL), and infrared (IR) spectrum were also performed at the same level. Based on TD-DFT M062X/6-311G(d,p) method, the first 20 excited states and UV spectrum of p-C6H4-C20 were calculated. Calculation results of π-electron delocalization analyses prove π-electron delocalization of p-C6H4-C20 is more likely to occur on shorter C-C bonds rather than longer C-C bonds, and inside / outside of the ring plane rather than above / below the ring plane. Two absorption peaks of p-C6H4-C20 locate at about 319 nm and 236 nm, respectively. |
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