基于密度泛函理论的莫西沙星振动光谱研究

莫西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莫西沙星残留的方法尤为重要。为此，采用振动光谱技术结合密度泛函理论方法为莫西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为基础（DFT），构建莫西沙星分子空间结构，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。理论计算结果发现莫西沙星分子在3 700~2 800与1 800~400 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显示莫西沙星分子中每个键对应的振动频率进行全面的归属，同时给出莫西沙星分子的键长、键角和二面角等空间结构参数。第二步通过实验测量了莫西沙星（Moxifloxacin，MXF）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0.973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，该结果为莫西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。

Raman,IR and DFT Studies of Moxifloxacin

Moxifloxacin 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 quickly detect the presence of Moxifloxacin residues in meat products.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 Moxifloxacin 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 Moxifloxacin 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 Moxifloxacin 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 Moxifloxacin 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 Moxifloxacin molecule are given.In the second step,the natural Raman spectroscopy(NRS)and infrared spectroscopy(IR)of Moxifloxacin(MXF)were measured experimentally.The theoretical calculation result error is corrected by the frequency correction factor of 0.973 and compared with the experimental data.In the fingerprint area,the Raman and infrared characteristic peak wave number matching degree are good.The peak wave number difference is mostly in the range of 0~10 cm^-1.The calculation results are basically consistent with the experimental data.The results provide basic data for the vibrational spectrum detection and identification of Moxifloxacin and provide a reference for its application in the field of drug detection.