期刊
EUROPEAN JOURNAL OF PHARMACEUTICAL SCIENCES
卷 146, 期 -, 页码 -出版社
ELSEVIER
DOI: 10.1016/j.ejps.2020.105273
关键词
Supercritical CO2; Carbamazepine; Quantum Chemical Calculations; IR spectroscopy; Raman spectroscopy; Conformational Equilibria; Polymorphism
资金
- Ministry of Science and Higher Education of the Russian Federation [RFMEFI61618 x 0097]
- PHC Kolmogorov project [41129RC]
In this paper we have established a correlation between the conformation crossover of carbamazepine and associated polymorph transformation. This was achieved by using a combination of quantum chemical calculations and in situ IR spectroscopy for performing a conformational analysis of carbamazepine molecules in its saturated solution in scCO(2) being in permanent contact with the carbamazepine solid form. Using quantum calculations, we determined two carbamazepine conformers, whose spectral signatures were then found in experimental IR spectra. Further analysis of the IR spectra allowed us to quantify the distribution of these conformations in supercritical CO2. We found that this distribution can be changed by heating from 40 degrees C to 110 degrees C along two isochores at 1.1 and 1.3 of the critical CO2 density. Using in situ Raman spectroscopy we proved that the appearing conformational crossover correlates with the polymorphic transformation of the carbamazepine solid form. Moreover, this transformation was proved by the results of IR diffuse reflection spectroscopy.
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