Solid state characterization of olanzapine polymorphs using vibrational spectroscopy
| Autor: | Daniel Vega, G. G. Hoffmann, Alejandro Ayala, R. Boese, Heinz W. Siesler, Griselda Polla |
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| Jazyk: | angličtina |
| Rok vydání: | 2006 |
| Předmět: |
Models
Molecular Spectrophotometry Infrared Infrared Analytical chemistry Ab initio Molecular Conformation Chemie Pharmaceutical Science Infrared spectroscopy Spectrum Analysis Raman Vibration symbols.namesake Benzodiazepines Ab initio quantum chemistry methods Spectroscopy Fourier Transform Infrared Molecule Physics::Chemical Physics Conformational isomerism Molecular Structure Chemistry Spectrum Analysis Hydrogen Bonding Models Theoretical Models Chemical Olanzapine symbols Physical chemistry Density functional theory Electronics Raman spectroscopy Crystallization Antipsychotic Agents |
| Popis: | FT-Raman, infrared and near infrared investigations of two polymorphs of olanzapine are presented, establishing the main features that allow the discrimination of these crystalline forms using vibrational spectroscopic methods. Ab initio calculations on the basis of the density functional theory were used to determine the stable conformations. The calculated vibrational spectra were compared to the experimental ones in order to identify the conformers corresponding to each polymorph and to assign the vibrational bands to the internal vibrations of the olanzapine molecule. Our results support the hydrogen bonding pattern proposed by the reported crystalline structure and provide valuable information on the structural and thermodynamical relationship between the investigated polymorphs. |
| Databáze: | OpenAIRE |
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