Electronic structure and ultraviolet spectra of p-C_(6)H_(4)-C_(20)  

p-C_(6)H_(4)-C_(20)的电子结构和紫外光谱

作　　者：CHEN Xin 陈新(皖西学院材料与化学学院,六安237012)

机构地区：[1]School of Materials and Chemical Engineering,West Anhui University,Lu’an 237012,China

出　　处：《原子与分子物理学报》2025年第3期21-28,共8页Journal of Atomic and Molecular Physics

基　　金：安徽省高等学校科研基金(2022AH051686);皖西学院高层次人才项目(WGKQ2022099)。

摘　　要：Geometry optimization of p-C_(6)H_(4)-connected cyclo[20]carbon(p-C_(6)H_(4)-C_(20))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 ultraviolet(UV)spectra of p-C_(6)H_(4)-C_(20) were calculated.Calculation results of π-electron delocalization analyses prove thatπ-electron delocalization of p-C_(6)H_(4)-C_(20) 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-C_(6)H_(4)-C_(20) locate at about 319 nm and 236 nm,respectively.在M062X/6-311G(d,p)水平上优化了p-C_(6)H_(4)-C_(20)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-C_(6)H_(4)-C_(20)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-C_(6)H_(4)-C_(20)的两个紫外吸收峰分别位于约319 nm和236 nm处.

关 键 词：p-C_(6)H_(4)-C_(20) Bone orders UV spectrum Electron-hole analyses π-electron delocalization analyses 

分 类 号：O56[理学—原子与分子物理]