1st International Conference on Chemo and BioInformatics, ICCBIKG 2021, (450-453)
AUTHOR(S) / АУТОР(И): Nikola Ristivojević, Dušan Dimić, Marko Đošić, Stefan Mišić, Anđela Gavran, Jelena Đorović Jovanović, Jasmina M. Dimitrić Marković
E-ADRESS / Е-АДРЕСА: email@example.com, firstname.lastname@example.org, email@example.com
ABSTRACT / САЖЕТАК:
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.
KEY WORDS / КЉУЧНЕ РЕЧИ:
testosterone propionate, IR, DFT, Raman, UV-VIS
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