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.
Highlights
Anabolic steroids (AAS) are synthetic compounds made up of testosterone and its derivatives, originally developed for pure medical and scientific purposes
The Fourier Transform Infrared (FT-IR) and FT-Raman spectral measurements have been made for the stanozolol and oxandrolone molecules
The complete vibrational analysis of the title compounds was performed on the basis of density functional theory (DFT) calculations at the B3LYP/6-31G (d, p) basis set
Summary
Anabolic steroids (AAS) are synthetic compounds made up of testosterone and its derivatives, originally developed for pure medical and scientific purposes. Anabolic steroids can produce numerous physiological effects including virilization [4,5], increased protein synthesis [6,7,8], muscle mass, strength, appetite, and bone growth [2]. Despite their legitimate medical uses, anabolic steroids are misused and exploited by several individuals for a variety of reasons including athletic performance, increase muscle mass, strength, and appearance [9,10,11], which have both physiological and metabolic consequences
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