柠檬黄拉曼光谱、紫外可见吸收光谱的理论和实验研究
Theoretical and Experimental Studies on Raman and Ultraviolet Spectra of Lemon Yellow
刘靓 1赵宁 1王楠 1曲静 1杜新月 1孙悦 1孙海婷 1陈玉锋1
作者信息
- 1. 牡丹江师范学院化学化工学院,黑龙江牡丹江 157011
- 折叠
摘要
采用密度泛函理论(Density Functional Theory,DFT),在B3LYP/6-31+g(d,p)水平上对柠檬黄分子结构进行了优化,根据频率计算结果,绘制出拉曼光谱图并和实验获得的拉曼光谱谱图、表面增强拉曼光谱图进行了比对,实验和理论计算获得的拉曼光谱图基本上一致.基于势能函数分布的计算,对谱图信息丰富的500～2 000 cm-1拉曼谱带的特征拉曼光谱进行了归属指认.基于含时密度泛函理论,计算了柠檬黄分子的激发态,理论计算得到柠檬黄分子的吸收光谱和实验采集得到的紫外-可见吸收光谱图进行了比对,分析了柠檬黄分子激发态的电子-空穴分布图.
Abstract
In this paper,Density Functional Theory(DFT)was used to optimize the structure of lemon yellow molecule at the level of B3LYP/6-31+g(d,p)and to study the Raman spectra of lemon yellow molecule.The Raman spectrum were plotted and compared with the experimentally obtained ones based on the results of frequency calculation,and the experimental and theoretical calculations were in general agreement,indicating that the DFT theoretical calculation method chosen in this paper is reliable.The Raman peaks of the lemon yellow molecule were attributed and identified using Gauss View,and the characteristic peaks of lemon yellow were mainly in the range of 500 cm-1 to 2000 cm-1.The front orbital of lemon yellow molecule were mapped and the energy gap difference was calculated,and the sites where nucleophilic and electrophilic reactions occur were discussed by exploring the molecular electrostatic potential.
关键词
柠檬黄/拉曼光谱/表面增强拉曼光谱/金属有机框架材料/密度泛函理论Key words
lemon yellow/surface enhanced raman spectros-copy/metal-organic framework materials/density functional theory引用本文复制引用
基金项目
黑龙江省大学生创新训练项目(S202210233075)
黑龙江省教学改革项目(2022)(SJGY20220617)
牡丹江师范学院科研项目(2022)(YB2022007)
牡丹江师范学院教学改革项目(2022)(22—XJ22001)
出版年
2024
NETL
NSTL
万方数据