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Application of vibrational spectroscopy supported by theoretical calculations in identification of amorphous and crystalline forms of cefuroxime axetil.

Talaczyńska A, Lewandowska K, Jelińska A, Garbacki P, Podborska A, Zalewski P, Oszczapowicz I, Sikora A, Kozak M, Cielecka-Piontek J - ScientificWorldJournal (2015)

Bottom Line: FT-IR and Raman scattering spectra of cefuroxime axetil were proposed for identification studies of its crystalline and amorphous forms.An analysis of experimental spectra was supported by quantum-chemical calculations performed with the use of B3LYP functional and 6-31G(d,p) as a basis set.The geometric structure of a cefuroxime axetil molecule, HOMO and LUMO orbitals, and molecular electrostatic potential were also determined by using DFT (density functional theory).

View Article: PubMed Central - PubMed

Affiliation: Department of Pharmaceutical Chemistry, Faculty of Pharmacy, Poznan University of Medical Sciences, Grunwaldzka 6, 60-780 Poznan, Poland.

ABSTRACT
FT-IR and Raman scattering spectra of cefuroxime axetil were proposed for identification studies of its crystalline and amorphous forms. An analysis of experimental spectra was supported by quantum-chemical calculations performed with the use of B3LYP functional and 6-31G(d,p) as a basis set. The geometric structure of a cefuroxime axetil molecule, HOMO and LUMO orbitals, and molecular electrostatic potential were also determined by using DFT (density functional theory). The benefits of applying FT-IR and Raman scattering spectroscopy for characterization of drug subjected to degradation were discussed.

No MeSH data available.


DSC curves (a), SEM images (b, c), and XRPD (d) spectra of amorphous and crystalline forms of cefuroxime axetil.
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fig2: DSC curves (a), SEM images (b, c), and XRPD (d) spectra of amorphous and crystalline forms of cefuroxime axetil.

Mentions: The following techniques are considered for the usage in studies of polymorphism of drugs: crystallography, spectroscopy, microscopy, and thermal analysis. They permit examining different aspects of structure, dynamics, and energetics in solid state of drugs. In our investigations, we confirmed the application of vibrational spectroscopy in analysis of amorphous and crystalline forms of CA while, as reference methods, DSC, SEM, and XRD were used. The main characteristic vibrations of cefuroxime axetil were identified by comparing its experimental FT-IR and Raman scattering spectra with the theoretical ones based on the density functional theory (Table 1). The following methods, SEM, DSC, and XRPD, were used in order to confirm the presence of amorphous and crystallic forms of cefuroxime axetil. DSC, SEM, and XRPD were proposed for identification of crystalline and amorphous forms of CA (Figure 2). In DSC analysis, the crystalline form of CA exhibited single peak at 127.18°C, corresponding to its melting point. On the other hand, the amorphous form exhibited an endothermic transition with peak at 86.98°C (Figure 3). As shown in Figure 4, the characteristic hexagonal-type crystals were observed in samples of crystalline form of CA. On the contrary, morphologic analysis of amorphous form of CA indicated the presence of uniformly distributed spherical shaped aggregates. The X-ray diffraction data, showing the differences between amorphous and crystallic forms of CA, are presented in Figure 5.


Application of vibrational spectroscopy supported by theoretical calculations in identification of amorphous and crystalline forms of cefuroxime axetil.

Talaczyńska A, Lewandowska K, Jelińska A, Garbacki P, Podborska A, Zalewski P, Oszczapowicz I, Sikora A, Kozak M, Cielecka-Piontek J - ScientificWorldJournal (2015)

DSC curves (a), SEM images (b, c), and XRPD (d) spectra of amorphous and crystalline forms of cefuroxime axetil.
© Copyright Policy - open-access
Related In: Results  -  Collection

Show All Figures
getmorefigures.php?uid=PMC4306215&req=5

fig2: DSC curves (a), SEM images (b, c), and XRPD (d) spectra of amorphous and crystalline forms of cefuroxime axetil.
Mentions: The following techniques are considered for the usage in studies of polymorphism of drugs: crystallography, spectroscopy, microscopy, and thermal analysis. They permit examining different aspects of structure, dynamics, and energetics in solid state of drugs. In our investigations, we confirmed the application of vibrational spectroscopy in analysis of amorphous and crystalline forms of CA while, as reference methods, DSC, SEM, and XRD were used. The main characteristic vibrations of cefuroxime axetil were identified by comparing its experimental FT-IR and Raman scattering spectra with the theoretical ones based on the density functional theory (Table 1). The following methods, SEM, DSC, and XRPD, were used in order to confirm the presence of amorphous and crystallic forms of cefuroxime axetil. DSC, SEM, and XRPD were proposed for identification of crystalline and amorphous forms of CA (Figure 2). In DSC analysis, the crystalline form of CA exhibited single peak at 127.18°C, corresponding to its melting point. On the other hand, the amorphous form exhibited an endothermic transition with peak at 86.98°C (Figure 3). As shown in Figure 4, the characteristic hexagonal-type crystals were observed in samples of crystalline form of CA. On the contrary, morphologic analysis of amorphous form of CA indicated the presence of uniformly distributed spherical shaped aggregates. The X-ray diffraction data, showing the differences between amorphous and crystallic forms of CA, are presented in Figure 5.

Bottom Line: FT-IR and Raman scattering spectra of cefuroxime axetil were proposed for identification studies of its crystalline and amorphous forms.An analysis of experimental spectra was supported by quantum-chemical calculations performed with the use of B3LYP functional and 6-31G(d,p) as a basis set.The geometric structure of a cefuroxime axetil molecule, HOMO and LUMO orbitals, and molecular electrostatic potential were also determined by using DFT (density functional theory).

View Article: PubMed Central - PubMed

Affiliation: Department of Pharmaceutical Chemistry, Faculty of Pharmacy, Poznan University of Medical Sciences, Grunwaldzka 6, 60-780 Poznan, Poland.

ABSTRACT
FT-IR and Raman scattering spectra of cefuroxime axetil were proposed for identification studies of its crystalline and amorphous forms. An analysis of experimental spectra was supported by quantum-chemical calculations performed with the use of B3LYP functional and 6-31G(d,p) as a basis set. The geometric structure of a cefuroxime axetil molecule, HOMO and LUMO orbitals, and molecular electrostatic potential were also determined by using DFT (density functional theory). The benefits of applying FT-IR and Raman scattering spectroscopy for characterization of drug subjected to degradation were discussed.

No MeSH data available.