An FT-Raman, FT-IR, and Quantum Chemical Investigation of Stanozolol and Oxandrolone
AbstractWe have studied the Fourier Transform Infrared (FT-IR) and the Fourier transform Raman (FT-Raman) spectra of stanozolol and oxandrolone, and we have performed quantum chemical calculations based on the density functional theory (DFT) with a B3LYP/6-31G (d, p) level of theory. The FT-IR and FT-Raman spectra were collected in a solid phase. The consistency between the calculated and experimental FT-IR and FT-Raman data indicates that the B3LYP/6-31G (d, p) can generate reliable geometry and related properties of the title compounds. Selected experimental bands were assigned and characterized on the basis of the scaled theoretical wavenumbers by their total energy distribution. The good agreement between the experimental and theoretical spectra allowed positive assignment of the observed vibrational absorption bands. Finally, the calculation results were applied to simulate the Raman and IR spectra of the title compounds, which show agreement with the observed spectra. View Full-Text
- Supplementary File 1:
PDF-Document (PDF, 125 KB)
Share & Cite This Article
Lemma, T.; de Barros Souza, F.; Tellez Soto, C.A.; Martin, A.A. An FT-Raman, FT-IR, and Quantum Chemical Investigation of Stanozolol and Oxandrolone. Biosensors 2018, 8, 2.
Lemma T, de Barros Souza F, Tellez Soto CA, Martin AA. An FT-Raman, FT-IR, and Quantum Chemical Investigation of Stanozolol and Oxandrolone. Biosensors. 2018; 8(1):2.Chicago/Turabian Style
Lemma, Tibebe; de Barros Souza, Fabiano; Tellez Soto, Claudio A.; Martin, Airton A. 2018. "An FT-Raman, FT-IR, and Quantum Chemical Investigation of Stanozolol and Oxandrolone." Biosensors 8, no. 1: 2.