两种芬太尼类物质拉曼光谱的理论与实验研究  

DFT and experimental study on Raman spectra of two types fentanyl-like substances

作　　者：王树栋 田仁奎 王立雄[2] 郑璇 张艳 WANG Shudong;TIAN Renkui;WANG Lixiong;ZHENG Xuan;ZHANG Yan(GuiZhou Police College,GuiYang,550000,China;Physical Evidence Identification Center of Guizhou Provincial Public Security Department,GuiZhou Police College,GuiYang,550000,China)

机构地区：[1]贵州警察学院,贵阳550000 [2]贵州省公安厅物证鉴定中心,贵阳550000

出　　处：《光散射学报》2025年第1期18-22,共5页The Journal of Light Scattering

基　　金：贵州省科技计划项目(黔合科[2023]441);贵州警察学院博士创新基金项目(KY2024XJPD001);贵州省高校人文社科研究项目(24RWZX082)。

摘　　要：基于密度泛函理论,在B3LYP/6-311++G(d,p)水平对呋喃芬太尼和异丁酰芬太尼进行结构优化,并在相同水平计算了其拉曼光谱。使用标准样品,实验测定了呋喃芬太尼和异丁酰芬太尼的拉曼光谱,实验结果与理论计算吻合良好。势能分布(potential energy distribution,PED)分析对拉曼峰进行了归属,实验和理论研究对照表明,呋喃芬太尼的拉曼特征峰为1472、1003和1642 cm^(-1),最强特征峰为1472 cm^(-1);异丁酰芬太尼拉曼特征峰为1004、1451和1608 cm^(-1),最强特征峰为1004 cm^(-1)。从研究的结果看,芬太尼类物质的取代基团对其拉曼光谱有显著影响,这也是区别芬太尼类物质的关键。本研究为呋喃芬太尼和异丁酰芬太尼拉曼光谱快速检测提供了准确实验数据以及可靠理论支持,PED分析为芬太尼类物质拉曼光谱特点研究提供了重要参考,并将有助于芬太尼类新精活物质拉曼检测标准的制定以及毒品拉曼光谱数据库的建立。Based on the density functional theory,the structure optimization of furanylfentanyl and isofentanyl were performed at the B3LYP/6-311++G(d,p)level,and the Raman spectra were calculated at the same level.Using standard samples,accurate Raman spectra of furanylfentanyl and isofentanyl were obtained experimentally,and the results are in good agreement with the theoretical calculation.The Raman peaks were assigned by PED(potential energy distribution)analysis,the comparison between experimental and theoretical studies shows that the Raman characteristic peaks of furanyfentanyl are 1472,1003,and 1642 cm^(-1),the strongest Raman peak is 1472 cm^(-1),while the Raman characteristic peaks of isofentanyl are 1004,1451,and 1608 cm^(-1),the strongest Raman peak is 1004 cm^(-1).From the results,it can be seen that the substituent groups of fentanyl have a significant impact on their Raman spectra,which is also the key to distinguishing fentanyl and its analogs.This study provides accurate experimental data and reliable theoretical support for the rapid detection of furanyfentanyl and isofentanyl by Raman spectroscopy,PED analysis provide important reference for the study of the characteristics of Raman spectra of fentanyl and its analogs,which will contribute to the development of Raman detection standards for fentanyl New Psychoactive Substances and the establishment of drug Raman spectroscopy databases.

关 键 词：密度泛函理论 芬太尼 拉曼光谱 新精活物质 

分 类 号：O657.3[理学—分析化学] O433[理学—化学]