Abstract Initially made for medical treatment for Parkinsonism, obesity, and depression, cathinones have become illegal drugs for the “recreational use”. The mechanism of action of synthetic cathinones consists of the inhibition of monoamine transporters. DFT (Density Functional Theory) calculations on the selected cathinones (3-FMC, 4-FMC, 4-MMC, Buphedrone, Butylone, Ethylone, MDPV, Methcathinone, and Methylone) were performed using B3LYP level of the Gaussian 09 program suite. The unscaled B3LYP/6–31G vibrational wavenumbers are in general larger than the experimental values, so the use of selective scaling was necessary. The calculated spectra of selected cathinones are in good correlation with the experimental spectra which demonstrates that DFT is a good tool for the prediction of spectra of newly synthesized and insufficiently experimentally characterised cathinones. Also, HOMO-LUMO (Highest Occupied Molecular Orbital-Lowest Unoccupied Molecular Orbital) analysis shows that 3-FMC possesses the minimum energy gap of 3.386 eV, and the molecule 4-FMC possesses the maximum energy gap of 4.205 eV among the investigated cathinones. It indicates that 3-FMC would be highly reactive among all the cathinones under investigation.

中文翻译：

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DFT 计算作为预测拉曼和红外光谱以及新合成卡西酮活性的有效工具

摘要 卡西酮最初用于治疗帕金森病、肥胖症和抑郁症，现已成为“消遣用”的非法药物。合成卡西酮的作用机制包括抑制单胺转运蛋白。使用 Gaussian 09 程序套件的 B3LYP 级别对所选卡西酮（3-FMC、4-FMC、4-MMC、丁酮、丁酮、乙酮、MDPV、甲卡西酮和甲酮）进行 DFT（密度泛函理论）计算。未缩放的 B3LYP/6-31G 振动波数通常大于实验值，因此有必要使用选择性缩放。所选卡西酮的计算光谱与实验光谱具有良好的相关性，这表明 DFT 是预测新合成和未充分实验表征的卡西酮光谱的良好工具。此外，HOMO-LUMO（最高占据分子轨道-最低未占据分子轨道）分析表明，在所研究的卡西酮中，3-FMC 具有 3.386 eV 的最小能隙，而分子 4-FMC 具有 4.205 eV 的最大能隙。这表明 3-FMC 在所有被研究的卡西酮中都具有高反应性。在所研究的卡西酮中，4-FMC 分子的最大能隙为 4.205 eV。这表明 3-FMC 在所有被研究的卡西酮中都具有高反应性。在所研究的卡西酮中，4-FMC 分子的最大能隙为 4.205 eV。这表明 3-FMC 在所有被研究的卡西酮中都具有高反应性。