Abstract：
Bufotenine (5-hydroxy-N,N-dimethyltryptamine) is a natural tryptamine derivative with hallucinogenic activity. In this paper, we present novel chemical and molecular conformational analyses of bufotenine based on an experimental and theoretical approach integrating surface-enhanced Raman scattering (SERS) and density functional theory (DFT). For the first time, low concentrations of bufotenine in acetonitrile solutions were analyzed by SERS using two types of silver nanoparticle substrates synthesized via one- or two-step reduction processes. The vibrational characteristics of this molecule were verified by molecular dynamics simulations of Raman bands based on DFT. Here we demonstrate the potential of this integrated approach for the identification of bufotenine, a prominent hallucinogenic agent, establishing an innovative rapid and accurate sensing and characterization method of the identification of controlled substances at trace amounts.
摘要：
Bufotenine(5-羟基-N,N-二甲基色胺）是一种具有致幻活性的天然色胺衍生物。在本文中,我们基于结合表面增强拉曼散射（SERS）和密度泛函理论（DFT）的实验和理论方法，提出了对bufotenine的新型化学和分子构象分析。第一次,使用通过一步或两步还原过程合成的两种类型的银纳米颗粒基底，通过SERS分析了乙腈溶液中低浓度的丁膦碱。通过基于DFT的拉曼谱带分子动力学模拟验证了该分子的振动特性。在这里，我们证明了这种综合方法用于鉴定bufotenine的潜力，一种突出的致幻剂，建立一种创新的快速，准确的传感和表征方法，用于识别痕量受控物质。
