加替沙星的拉曼、红外光谱和密度泛函理论研究  

Raman,IR and DFT Studies of Gatifloxacin

作　　者：徐笛 范雅[1] 辛敏思 刘春宇[1] 张烨[1] 蔡红星[1] XU Di;FAN Ya;XIN Min-si;LIU Chun-yu;ZHANG Ye;CAI Hong-xing(School of Science,Changchun University of Science and T echnology,Changchun 130022,China)

机构地区：[1]长春理工大学理学院,吉林长春130022

出　　处：《光谱学与光谱分析》2020年第5期1372-1376,共5页Spectroscopy and Spectral Analysis

基　　金：国家自然科学基金青年科学基金项目(4140109)资助.

摘　　要：加替沙星作为第四代氟喹诺酮类抗生素被大量的使用,在人体以及家畜体内会有药物残留,危害每个人的生命健康。为了避免人体二次摄入,能够快速检测肉制品中是否含有加替沙星残留的方法尤为重要。为此,进行了振动光谱和密度泛函理论研究,以期为加替沙星的振动光谱检测与鉴定提供基础数据,为其在药品检测领域的应用提供参考。具体研究内容和结果如下:第一步以密度泛函理论(DFT)为基础,构建加替沙星分子空间结构,利用B3LYP/6-311+G(d)基组优化结构并计算其理论拉曼光谱与红外光谱。理论计算结果发现加替沙星分子在3700~2800与1800~400 cm^-1范围内具有明显的拉曼与红外活性,前者主要是官能团上键的振动,后者为指纹区上键的振动。由于两种光谱信息互补的优越性,首先通过对比理论拉曼光谱与红外光谱,标记出同时具有两种或只具有一种振动活性的振动峰频率,结合Gaussian view显示加替沙星分子中每个键对应的振动频率进行全面的归属,同时给出加替沙星分子的键长、键角和二面角等空间结构参数。第二步通过实验测量了加替沙星(Gatifloxacin,Gati)的自然拉曼光谱(NRS)与红外光谱(IR)。理论计算结果误差由频率校正因子0.977修正,再与实验数据相比较,峰值波数相差大多在0~10 cm^-1范围内,计算结果与实验数据基本一致。Gatifloxacin is widely used as a fourth-generation fluoroquinolone antibiotic,and it has drug residues in humans and livestock,which endangers everyone’s life and health.In order to avoid secondary intake,it is particularly important to be able to detect the presence of gatifloxacin residues in meat products quickly.To this end,this paper uses vibrational spectroscopy combined with density functional theory to provide basic data for the vibrational spectroscopy detection and identification of gatifloxacin and provides a reference for its application in the field of drug detection.The specific research contents and results are as follows:The first step is to construct the molecular structure of gatifloxacin based on Density functional theory(DFT),and optimize the structure by using B3 LYP/6-311+G(d)basis set.Calculate its theoretical Raman and infrared spectra.Theoretical calculations show that the gatifloxacin molecule has obvious Raman and infrared activity in the range of 3700~2800 and 1800~400 cm^-1.The former is mainly the vibration of the upper group of the functional group,and the latter is the fingerprint area.The vibration of the upper button.Due to the superiority of the complementary information of the two kinds of spectral information,firstly,by comparing the theoretical Raman spectrum and the infrared spectrum,the vibration peak frequency of two or only one vibration activity is marked,and the Gaussian view is combined with each of the gatifloxacin molecules.The vibration frequency corresponding to each key is fully attributed,and the spatial structure parameters such as the bond length,bond angle and dihedral angle of the gatifloxacin molecule are given.In the second step,the natural Raman spectroscopy(NRS)and infrared spectroscopy(IR)of Gatifloxacin(Gati)were measured experimentally.The theoretical calculation result error is corrected by the frequency correction factor of 0.977 and compared with the experimental data.In the fingerprint area,the Raman and infrared characteristic peak wave number m

关 键 词：加替沙星 拉曼光谱 红外光谱 密度泛函理论 

分 类 号：O433.4[机械工程—光学工程]