过氧麦角甾醇振动光谱的理论计算与实验研究  

Theoretical Calculation and Experimental Study on the Vibration Spectra of Ergosterol Peroxide

作　　者：李一诺 梁小蕊 张纪磊 李荫 李晓栋[2] LI Yi-nuo;LIANG Xiao-rui;ZHANG Ji-lei;LI Yin;LI Xiao-dong(Aviation Fundation College of Naval Aviation University,Yantai 264001,China;Yantai Institute of Coastal Zone Research,Chinese Academy of Sciences,Yantai 264003,China)

机构地区：[1]海军航空大学航空基础学院,山东烟台264001 [2]中国科学院烟台海岸带研究所,山东烟台264003

出　　处：《光谱学与光谱分析》2025年第3期623-630,共8页Spectroscopy and Spectral Analysis

基　　金：国家自然科学基金青年科学基金项目(31700043)资助。

摘　　要：过氧麦角甾醇是一种具有抗癌、抗炎等多种生物活性的甾体衍生物,在海洋生态系统中还具有一定的抗菌活性,分析过氧麦角甾醇的结构对探究其活性机制至关重要。密度泛函理论作为一种重要的量子化学计算方法,已经越来越广泛地应用于预测分子的结构、能量、前线分子轨道以及有机结构光谱分析等领域。利用GaussView 6.0软件构建过氧麦角甾醇分子的空间构型,基于密度泛函理论DFT-B3LYP方法,首先在Gaussian 09W软件中用3-21G基组进行初始结构粗优化,在粗优化结构的基础上用6-311++G(d,p)基组进行结构的再优化,得到分子的最稳定构型、能量及前线轨道分布。然后在优化结构的基础上,选用6-311G基组计算了过氧麦角甾醇的理论红外光谱和拉曼光谱,理论计算结果误差频率校正因子选择0.9613进行修正,并通过实验方法测得了过氧麦角甾醇固体粉末的红外光谱和拉曼光谱。从理论计算和实验结果可以看出,理论红外光谱中过氧麦角甾醇分子主要在3700~2800与1500~600 cm^(-1)范围两个区域有明显振动,前者主要为伸缩振动,后者包含多种振动类型。理论与实验红外光谱的特征峰频率误差均小于30个波数,说明理论计算结果较为可靠。理论拉曼光谱中2966~2879 cm^(-1)波段与实验光谱2978~2856 cm^(-1)波段对应,为C—H伸缩振动特征峰,理论拉曼光谱的峰位较实验光谱略有蓝移,整体峰位吻合较好。该研究分析了过氧麦角甾醇的最优构型、前线分子轨道及其振动光谱,为过氧麦角甾醇的振动光谱检测与结构鉴定提供了理论基础,为进一步探究其在海洋生态系统及医药领域的应用提供了基础的结构及光谱数据。Ergosterol Peroxide is a steroid derivative with various biological properties such as anti-cancer,anti-inflammatory,etc.It also has certain antibacterial activity in marine ecosystems.Therefore,analyzing the structure of ergosterol peroxide is crucial for exploring its activity mechanism.As an important quantum chemical calculation method,density functional theory has been increasingly applied in predicting the structure,energy,frontier molecular orbitals,and organic structure spectroscopic analysis of molecules.In this work,the spatial structure of ergosterol peroxide molecular was constructed using GaussView 6.0 software.Based on the density functional theory DFT-B3LYP method,the initial structure of ergosterol peroxide was initially optimized using the 3-21G basis set in Gaussian 09W software.Based on the coarse optimized structure,the structure was further optimized using the 6-311++G(d,p)basis set to obtain the molecule s most stable configuration,energy,and frontier orbital distribution.Then,based on optimizing the structure,the theoretical infrared(IR)and Raman spectra of ergosterol peroxide were calculated using the 6-311G basis set.The error frequency correction factor of the theoretical calculation results was selected as 0.9613 for correction.The experimental IR and Raman spectra of ergosterol peroxide solid powder were measured using experimental methods.From theoretical calculations and experimental results,it can be seen that in the theoretical infrared spectrum,ergosterol peroxide moleculesmainly exhibit significant vibrations in the range of 3700~2800 and 1500~600 cm^(-1).The former mainly exhibits stretching vibrations,and the latter contains multiple vibrations.The characteristic peak frequency wavenumber error of both theoretical and experimental infrared spectra isless than 30 wavenumbers,indicating that the theoretical calculation results are relatively reliable.The corresponding bands in the theoretical Raman spectrum from 2966 to 2879 cm-1 and the experimental spectrum from 2978 to 2856 cm

关 键 词：过氧麦角甾醇 密度泛函理论 红外光谱 拉曼光谱 

分 类 号：O433.4[机械工程—光学工程]