首 页  |  期刊简介  |  投稿须知  |  专家审稿  |  编者登陆  |  公告信息  |  联系我们  |  English
引用本文格式: Zhong yu-Jie,Lu Li-Min,Li Jia-Hui,Wang Ting,Yu Jiao,Yu Jian-Cheng,Tang Yan-Lin. Calculation of energy level structure and spectra of nicotine molecules [J]. J. At. Mol. Phys., 2020, 37: 157 (in Chinese) [钟玉洁,陆利敏,李佳会,王婷,余娇,于建成,唐延林. 尼古丁分子的能级结构和光谱计算 [J]. 原子与分子物理学报, 2020, 37: 157]
 
尼古丁分子的能级结构和光谱计算
Calculation of energy level structure and spectra of nicotine molecules
摘要点击 70  全文点击 11  投稿时间:2019-05-23  修订日期:2019-06-08
查看全文  查看/发表评论  下载PDF阅读器
DOI编号   
中文关键词   尼古丁  密度泛函理论  前线轨道  红外光谱  紫外光谱
英文关键词   nicotine  density functional theory (DFT)  frontier orbit  infrared spectrum(IR)  UV spectrum
基金项目   国家自然科学基金
作者单位E-mail
钟玉洁 贵州大学 2366288817@qq.com 
陆利敏 贵州大学 2353097900@qq.com 
李佳会 贵州大学 1922271800@qq.com 
王婷 贵州大学 623967713@qq.com 
余娇 贵州大学 2306539069@qq.com 
于建成 贵州大学 420345994@qq.com 
唐延林 贵州大学 tylgzu@163.com 
中文摘要
    研究尼古丁分子的能级结构与光谱特征,对更好地了解尼古丁分子的毒性和药性有理论指导作用。基于密度泛函理论(DFT),本文利用Gaussian 09软件在B3LYP/6-311G(d,p)基组水平上对尼古丁分子进行结构优化,再采用含时密度泛函理论(TD-DFT)在乙醇溶剂中计算尼古丁分子的15个激发态。使用Multiwfn波谱分析软件对分子前线轨道进行计算,并绘制出分子的红外谱图和紫外谱图。通过前线轨道分析可知,尼古丁分子的亲核位点是吡啶环上的C3和N6、亲电位点是吡咯环上的N22。吡啶环上的C-H、N-H键面内伸缩振动峰主要集中在3049~3079cm-1,吡咯环上的甲基、亚甲基的伸缩振动峰主要集中在2796~3005cm-1,其中在2816cm-1处甲基上C-H键振动峰最为明显,占比43.3%;吡咯环与吡啶环的摆动峰主要集中在1027~1455cm-1,吡啶环的面内振动峰主要集中在1008~1027cm-1,在800 cm-1以下吸收峰都为吡啶环的面外摆动峰。紫外光谱的最大吸收峰位于173.46571nm处,主要是由基态S0跃迁到激发态S5、S6、S10、S11、S12、S13、S14形成的,其中基态S0跃迁到激发态S11的贡献最大,其余激发态跃迁振子强度小于0.03,为禁阻跃迁。
英文摘要
    The study of the energy level structure and spectral characteristics of nicotine molecules has theoretical guidance for better understanding the toxicity and drug properties of nicotine molecules. Based on the density functional theory (DFT), the structure of nicotine molecules was optimized by the Gaussian 09 software at the level of basis set of B3LYP/6-311G(d, p) in this paper. Then the 15 excited states of the nicotine molecule in the ethanol solvent were calculated by time-dependent density functional theory (TD-DFT). The molecular frontier orbit was calculated by using Multiwfn spectral analysis software and the infrared spectrum and ultraviolet spectrum of the nicotine molecules were plotted. According to the analysis of frontier orbit, the nucleophilic sites of nicotine molecules are C3 and N6 on the pyridine ring and its electrophilic sites is N22 on the pyrrole ring. The in-plane stretching vibration peaks of C-H and N-H bond on the pyridine ring are mainly concentrated at 3049~3079cm-1, and the in-plane stretching vibration peaks of methyl and methylene on the pyrrole ring are mainly concentrated at 2796~3005cm-1. Among them, the C-H bond vibration peak at on the methyl group 2816cm-1 is the most obvious, accounting for 43.3 % of the ratio. The swing peaks of pyrrole ring and pyridine ring are mainly concentrated at 1027~1455cm-1. The vibration peak of pyridine ring in-plane is mainly concentrated at 1008~1027cm-1, and the swing peaks of pyridine ring out-of-plane are below 800cm-1. The maximum absorption peak of UV spectrum is located at 173.46571nm, which is mainly formed by the transition from ground state S0 to excited state S5, S6, S10, S11, S12, S9,13and S14. Among them, the transition from ground state S0 to excited state S11 has the greatest contribution, and the oscillator strength of other excited state transition is less than 0.03, which is forbidden transition.

您是第 3295071 位访客
版权所有 @ 2006《原子与分子物理学报》编辑部
通讯地址:四川省成都市四川大学原子与分子物理研究所   邮编:成都 610065
电话:QQ: 3094757965  传真:  E-mail:jamp@scu.edu.cn
本系统由北京勤云科技发展有限公司设计