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Biosensors 2018, 8(1), 2; https://doi.org/10.3390/bios8010002

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

1
Faculdade de Ciencias e Technologia (FCT), Universidade Estadual Paulista (UNESP), Presidente Prudente, São Paulo 19060-900, Brazil
2
Fisiologia e Farmacodinamica, University of Vale do Paraiba (UNIVAP), Shishima Hifumi Ave, 2911, Sao Jose dos Campos, São Paulo 12244-000, Brazil
3
Biomedical Engineering Innovation Center-Biomedical Vibrational Spectroscopy Group, Universidade Brasil-Rua Carolina Fonseca, Itaquera , São Paulo 235-08230-030, Brazil
4
Departamento de Física, CCN, Universidade Federal do Piauí (UFPI), Bairro Ininga, Teresina/PI 64049-550, Brazil
*
Authors to whom correspondence should be addressed.
Received: 13 October 2017 / Revised: 1 December 2017 / Accepted: 2 December 2017 / Published: 26 December 2017
(This article belongs to the Special Issue Raman and IR Spectroscopic Sensing)
Full-Text   |   PDF [1678 KB, uploaded 28 December 2017]   |  

Abstract

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. View Full-Text
Keywords: Stanozolol; Oxandrolone; FT-Infrared; FT-Raman Stanozolol; Oxandrolone; FT-Infrared; FT-Raman
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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.

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