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.

中文翻译：

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通过表面增强拉曼散射 (SERS) 和密度泛函理论 (DFT) 对 Bufotenine 进行化学表征和分子动力学模拟

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，提出了新的 Bufotenine 化学和分子构象分析。首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蟾蜍宁。该分子的振动特性通过基于 DFT 的拉曼谱带的分子动力学模拟得到验证。在这里，我们展示了这种综合方法在识别突出的致幻剂 bufotenine 方面的潜力，