An FT-Raman, FT-IR, and Quantum Chemical Investigation of Stanozolol and Oxandrolone

Autor(es)

Lemma, Tibebe ^[1] ; Souza, Fabiano de Barros ^[2] ; Tellez Soto, Claudio A. ^[3] ; Martin, Airton A. ^{[3, 4]}

Afiliação do(s) autor(es)

^[1] Univ Estadual Paulista, UNESP, FCT, BR-19060900 Sao Paulo - Brazil

^[2] Univ Vale do Paraiba UNIVAP, Fisiol & Farmacodinam, Shishima Hifumi Ave 2911, BR-12244000 Sao Paulo - Brazil

^[3] Univ Brasil, Biomed Engn Innovat Ctr, Biomed Vibrat Spect Grp, Rua Carolina Fonseca, BR-23508230 Sao Paulo - Brazil

^[4] Univ Fed Piaui UFPI, CCN, Dept Fis, BR-64049550 Teresina, PI - Brazil

• Tipo de documento: Artigo Científico
• Fonte: BIOSENSORS-BASEL; v. 8, n. 1 MAR 2018.
• Citações Web of Science: 2

Resumo

We 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. (AU)

• Processo FAPESP: 16/06424-5 - Eletroformação de vesículas unilamelares gigantes aplicadas como sistemas miméticos de biomembranas
• Beneficiário: Tibebe Lemma
• Modalidade de apoio: Bolsas no Brasil - Pós-Doutorado