达卡巴嗪分子拉曼和紫外吸收光谱的理论研究  

Density functional theory study on Raman and ultraviolet spectra of dacarbazine molecule

作　　者：陈玉锋[1] 陈慧 任黎英 赵宁 韩金玲 李雨桐 CHEN Yu-Feng;CHEN Hui;REN Li-Ying;ZHAO Ning;HAN Jin-Ling;LI Yu-Tong(Heilongjiang Key Laboratory of Photoelectric Functional Materials,College of Chemistry and Chemical Engineering,Mudanjiang Normal University,Mudanjiang 157012,China)

机构地区：[1]牡丹江师范学院化学化工学院黑龙江省光电功能材料重点实验室,牡丹江157011

出　　处：《原子与分子物理学报》2025年第1期49-53,共5页Journal of Atomic and Molecular Physics

基　　金：2022年牡丹江师范学院科研项目(YB2022007)。

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400~2000 cm^(-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.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 was 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 orbitals and surface electrostatic potential of dacarbazine were 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 relationship of dacarbazine was analyzed.

关 键 词：密度泛函理论 达卡巴嗪 拉曼光谱 紫外光谱 

分 类 号：O657.37[理学—分析化学]