一种氧杂蒽酮类海洋抗污损天然产物振动光谱的理论研究  

Theoretical Study on Vibrational Spectrum of a Marine Antifouling Natural Product of Xanthone Derivative

作　　者：梁小蕊 李荫 张纪磊 柳叶 孙晓伟 LIANG Xiaorui;LI Yin;ZHANG Jilei;LIU Ye;SUN Xiaowei(Naval Aviation University,Yantai Shandong 264001,China)

机构地区：[1]海军航空大学,山东烟台264001

出　　处：《海军航空大学学报》2023年第2期214-220,共7页Journal of Naval Aviation University

摘　　要：基于Gaussian 09W软件包,采用DFT-B3LYP方法,研究了1种来源于红树林未知真菌的海洋抗污损天然产物——6,8-di-O-methyl versiconol。先用3-21G基组,再用6-311G基组计算了分子的最稳定构型及其前线分子轨道分布。分析稳定构型发现,以蒽二酮为主体的分子是1个三维非平面的结构,并且分子内部形成了1个大的π共轭体系。在最稳定构型的基础上,用同样的理论方法和6-311G基组计算了该分子的红外振动频率及拉曼光谱频率,根据红外和拉曼光谱的振动频率特点,将红外光谱和拉曼光谱分成3个区域,讨论了2种光谱在各区域的特征峰的位置、振动特点、振动模式等,为氧杂蒽酮类海洋抗污损天然产物分子的振动光谱检测和分子结构的鉴定,提供了光谱解析方面的理论依据。Based on the Gaussian 09 software package and DFT-B3LYP method,a marine antifouling natural product 6,8-di-O-methyl versiconol is studied.The most stable configuration and frontier molecular orbital distribution of the molecule are calculated by the 3-21G basis set and then the 6-311G basis set.By analyzing the stable configuration,it is found that the molecule with anthranilon diketone as the major structure is a three-dimensional non-planar structure,and a largeπconju⁃gate system is formed inside the molecule.On the basis of the most stable configuration,the infrared vibration frequency and Raman spectrum frequency of the molecule are calculated by the same theoretical method and 6-311G basis set.According to the vibration frequency characteristics of the IR and Raman spectra,the IR spectrum and Raman spectrum are divided in⁃to three regions.The positions of characteristic peaks,vibration characteristics and vibration modes of the two spectra in each region are discussed.The results provide a theoretical basis for the vibration spectrum detection and molecular struc⁃ture identification of xanthone marine antifouling natural products.

关 键 词：6 8-di-O-methyl versiconol 氧杂蒽酮 密度泛函 红外光谱 拉曼光谱 

分 类 号：O433.4[机械工程—光学工程]