SPECTROSCOPIC AND QUANTUM-CHEMICAL INVESTIGATION OF TESTOSTERONE PROPIONATE, A COMMONLY MISUSED ANABOLIC STEROID

Nikola Ristivojević, D. Dimić, Marko Đošić, Stefan Mišić, Anđela Gavran, Jelena Đorović Jovanović, Jasmina M. Dimitrić Marković
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Abstract

Anabolic steroids are a group of commonly counterfeit substances used by individuals who want to gain weight and muscles. Testosterone propionate (TP), an ester analog of testosterone, belongs to this group and its spectroscopic analysis is important especially when it is improperly labeled and misused. In this contribution quantum chemical methods, at the B3LYP/6- 311++G(d,p) level of theory, were applied for the prediction of the vibrational (IR and Raman) and UV-VIS spectra of TP. The applicability of the chosen level of theory was proven based on the comparison between experimental and theoretical bond lengths and angles. The most prominent bands in the IR and Raman spectra were assigned and correlated with the calculated ones. The electronic spectra were also analyzed and the assignments were made based on the Time-Dependent Density Functional Theory (TD-DFT) calculations. The orbitals included in the most intense transitions were visualized and possible solvent effects were discussed. The presented results proved the applicability of the DFT methods for the prediction of spectra that could lead to the counterfeit substances determination.
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一种常被误用的合成代谢类固醇丙酸睾酮的光谱和量子化学研究
合成代谢类固醇是一组常见的假冒物质,被想要增加体重和肌肉的人使用。丙酸睾酮(TP)是睾酮的酯类似物,它的光谱分析是重要的,特别是当它被不正确地标记和误用时。在此贡献中,应用量子化学方法,在B3LYP/6- 311++G(d,p)理论水平上,预测了TP的振动(红外和拉曼)和紫外-可见光谱。通过对比实验和理论的键长和键角,证明了所选理论层次的适用性。对红外光谱和拉曼光谱中最突出的波段进行了分配,并与计算的波段进行了关联。对电子能谱进行了分析,并根据时变密度泛函理论(TD-DFT)进行了赋值。对最强烈跃迁中包含的轨道进行了可视化,并讨论了可能的溶剂效应。结果证明了DFT方法在光谱预测中的适用性,可用于鉴别假药。
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