新精活物质乙卡西酮红外和拉曼光谱的理论与实验研究

Theoretical and experimental study on infrared and Raman spectra of new psychoactive substance ethcathinone

基于密度泛函理论,在B3LYP/6-311++G(d,p)水平对新精神活性物质乙卡西酮进行结构优化,并在相同水平计算了其拉曼光谱和红外光谱.使用标准样品,实验测定了乙卡西酮的拉曼光谱和红外光谱,实验结果与理论计算非常吻合.势能分布(Potential energy distribution,PED)分析对谱峰进行了归属,实验和理论研究对照表明,乙卡西酮的拉曼特征峰为1001、1599、1694、2891、2936和3071 cm-1;红外吸收特征峰为698、1694、2734和2934 cm-1.研究发现,乙卡西酮苯环结构、C=O对拉曼光谱和红外光谱影响较为明显,而拉曼光谱结合红外光谱将更加有助于卡西酮类物质的鉴定,取代基团对光谱的贡献是区分卡西酮类物质的关键.本研究提供了乙卡西酮的拉曼光谱和红外光谱,并对其进行了归属,研究将对乙卡西酮及其它卡西酮类物质的光谱法快速鉴定提供重要借鉴和参考.

The structure of new psychoactive substance ethcathinone was optimized at the B3LYP/6-311++G(d,p)level based on density functional theory,and its Raman and IR spectra were calculated at the same level.The Raman and IR spectra of Ethcathinone were experimentally determined using standard samples,and the experimental results were in good agreement with the theoretical calculations.Potential energy distribution(PED)analysis was carried out to attribute the peaks,and the comparison between experimental and theoretical studies showed that the characteristic Raman peaks of ethcathinone are 1001、1599、1694、2891、2936 and 3071 cm-1;and the characteristic IR peaks are 698,1694,2734 and 2934 cm-1.The results show that the phenyl ring structure,and the C=O effect were important for both IR and Raman spectra,and the combination of Raman spectra and IR spectra will be more helpful for the identification of cathinone substances,and the contribution of their substituent groups to the spectra is the key to distinguishing cathinone substances.The Raman and IR spectra of ethcathinone were provided and attributed in this study,which will provide an important reference for the rapid identification of ethcathinone and other cathinones by spectroscopic method.