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.
The assembly properties of three known spin crossover iron(III) complexes 1–3, at the air–water interface, are reported. All three complexes are amphiphiles, each bearing a pair of Cn alkyl chains on the polyamino Schiff base sal2trien ligand (n = 6, 12, or 18). Complex 1 is water-soluble but complexes 2 and 3 form Langmuir films, and attempts were made to transfer the film of the C18 complex 3 to a glass surface. The nature of the assembly of more concentrated solutions of 3 in water was investigated by light scattering, cryo-SEM (scanning electron microscopy), and TEM (transmission electron microscopy), all of which indicated nanoparticle formation. Lyophilization of the assembly of complex 3 in water yielded a powder with a markedly different magnetic profile from the powder recovered from the initial synthesis, notably, the spin crossover was almost completely quenched, and the thermal behavior was predominantly low spin, suggesting that nanoparticle formation traps the system in one spin state.