| 引用本文格式: Chen Xin. Electronic structure and ultraviolet spectrum of p-C6H4-C20 [J]. J. At. Mol. Phys., 2025, 42: 031004 (in Chinese) [陈新. p-C6H4-C20的电子结构和紫外光谱 [J]. 原子与分子物理学报, 2025, 42(3): 031004] |
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| p-C6H4-C20的电子结构和紫外光谱 |
| Electronic structure and ultraviolet spectrum of p-C6H4-C20 |
| 摘要点击 120 全文点击 52 投稿时间：2023-07-26 修订日期：2023-08-13 |
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| DOI编号
10.19855/j.1000-0364.2025.031004 |
| 中文关键词
p-C6H4-C20 键级 紫外光谱 电子空穴分析 π-电子离域分析 |
| 英文关键词
p-C6H4-C20, bone orders, UV spectrum, electron-hole analyses, π-electron delocalization analyses |
| 基金项目
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| 中文摘要
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| 在M062X/6-311G(d,p)水平上优化了p-C6H4-C20的基态结构，计算了该化合物的三种键级(Mayer、Laplacian和Wiberg)、电子空穴分布、定域化轨道指示函数(LOL)和红外光谱。基于TD-DFT M062X/ 6-311G(d,p)方法，计算了p-C6H4-C20在气相中的前20个激发态和紫外光谱。π-电子离域分析结果证明，π-电子的离域更可能发生在较短的C-C键上，而不是较长的C-C，以及环平面内/外，而不是环平面上/下。p-C6H4-C20的两个紫外吸收峰分别位于约319 nm和236 nm处。 |
| 英文摘要
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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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