Pimobendāna polimorfo formu struktūras noteikšana
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Latvijas Universitāte
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Abstract
Darbā veikta pimobendāna B formas struktūras noteikšana izmantojot pulvera rentgendifraktometrijas datus. Struktūras noteiktas izmantojot 12 datorprogrammas. Darbā veikta pimobendāna molekulas analīze izmantojot kvantu mehāniku. Molekulas analīzes dati izmantoti kā sākotnējie nosacījumi struktūras noteikšanā, lai izvairītos no lokālo minimumu sasniegšanas. Noteiktā struktūra optimizēta, izmantojot Rietvelda metodi, kurā par pamatu tiek lietots molekulas modelis.
Structure of pimobendan B form was determinate using powder x-ray diffractometry data. 12 softwares were used to determinate the structure. The simplest rules of quantum mechanics were use to analyse conformation of pimobendan molecule. Results of analysis were used as initial conditions for structure determination to avoid reaching local minimum. Determinated structure, using model of the molecule, was refined with Rietveld method.
Structure of pimobendan B form was determinate using powder x-ray diffractometry data. 12 softwares were used to determinate the structure. The simplest rules of quantum mechanics were use to analyse conformation of pimobendan molecule. Results of analysis were used as initial conditions for structure determination to avoid reaching local minimum. Determinated structure, using model of the molecule, was refined with Rietveld method.