加替沙星拉曼光谱、紫外吸收光谱及微观结构的理论研究  

Theoretical study on Raman,UV absorption spectrum and microstructure of gatifloxacin

作　　者：陈玉锋[1] 任黎英 陈慧 赵宁 韩金玲 李雨桐 CHEN Yu-Feng;REN Li-Ying;CHEN Hui;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3期8-12,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：基于密度泛函理论(Density functional theory,DFT),M06-2X/6-311G(d,p)基组水平下对加替沙星分子的初始结构进行优化.计算其振动频率,采用VEDA4软件基于势能分布(Potential energy distribution,PED)计算结果对特征振动模式进行了归属指认,并和实验光谱进行了对比.绘制了分子表面静电势,分析分子可能发生亲电和亲核反应的位点.利用含时密度泛函理论(Time-dependent density functional theory,TDDFT)计算了加替沙星分子的激发态,讨论了加替沙星分子内的电子跃迁.该研究为分析加替沙星的光谱和电子结构提供了理论基础.Based on density functional theory(DFT),the initial structure of gatifloxacin was optimized at the M06-2X/6-311G(d,p)basis set level.The vibration frequency is calculated.According to the analysis of potential energy distribution(PED),the characteristic vibration modes in the frequency range are completely assigned by VEDA4 software package and compared with the experimental spectrum.The molecular surface electrostatic potential was plotted,which can be predicted where the molecule may undergo electrophilic and nucleophilic reactions.The excited state of the gatifloxacin molecule was calculated by time-dependent density functional theory(TDDFT),and the intramolecular electronic transition of gatifloxacin was discussed.This study provides a theoretical basis for the analysis of the spectrum and electronic structure of gatifloxacin.

关 键 词：加替沙星 密度泛函理论 拉曼光谱 紫外光谱 

分 类 号：O657.37[理学—分析化学]