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引用本文格式: Chen Yu-Feng,Chen Hui,Ren Li-Ying,Zhao Ning,Han Jin-Ling,Li Yu-Tong. Density functional theory study on Raman and ultraviolet spectra of dacarbazine molecule [J]. J. At. Mol. Phys., 2025, 42(1): 011008 (in Chinese) 陈玉锋,陈慧,任黎英,赵宁,韩金玲,李雨桐. 达卡巴嗪分子拉曼光谱和紫外吸收光谱的理论研究 [J]. 原子与分子物理学报, 2025, 42(1): 011008]
 
达卡巴嗪分子拉曼光谱和紫外吸收光谱的理论研究
Density functional theory study on Raman and ultraviolet spectra of dacarbazine molecule
摘要点击 154  全文点击 83  投稿时间:2023-05-10  修订日期:2023-05-29
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DOI编号   10.19855/j.1000-0364.2025.011008
中文关键词   密度泛函理论  达卡巴嗪  拉曼光谱  紫外光谱
英文关键词   Density functional theory (DFT)  Dacarbazine  Raman spectrum  Ultraviolet spectrum
基金项目   
作者单位E-mail
陈玉锋* 牡丹江师范学院 chenyf11@mails.jlu.edu.cn 
陈慧 牡丹江师范学院  
任黎英 牡丹江师范学院  
赵宁 牡丹江师范学院  
韩金玲 牡丹江师范学院  
李雨桐 牡丹江师范学院  
中文摘要
    采用密度泛函理论(Density Functionol Theory,DFT),在B3LYP/6-31+g(d,p)基组水平上,对达卡巴嗪进行了结构优化,通过频率计算,获得达卡巴嗪的拉曼光谱,与实验获得的拉曼光谱进行对比,对400~2000cm-1频率范围内的拉曼光谱特征峰进行了指认归属。计算分析前线分子轨道和表面静电势,预测了达卡巴嗪分子化学反应发生的位点。采用含时密度泛函理论(Time Dependent density functional theory,TDDFT)计算了该分子的紫外吸收光谱和激发态,获得电荷转移光谱,分析了达卡巴嗪分子间的电荷转移关系。
英文摘要
    The structure of Dacarbazine was optimized by density functional theory ( DFT ) at the B3LYP / 6-31 + g ( d, p ) level. The Raman spectrum of Dacarbazine were obtained by frequency calculation and compared with the experimental Raman spectrum. The Raman characteristic peaks in the frequency range of 400 ~ 2000cm-1 were assigned. In addition,the frontier orbital and surface electrostatic potential of Dacarbazine was analyzed,and the possible sites of chemical reaction were predicted. The time dependent density functional theory(TDDFT) was used to calculate the ultraviolet absorption spectrum and the excited states of the molecule. At the same time,the charge transfer spectrum was obtained,and the charge transfer reletionship of Dacarbazine was analyzed.

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