Correlation between the conformational ...
Type de document :
Article dans une revue scientifique: Article original
PMID :
URL permanente :
Titre :
Correlation between the conformational crossover of carbamazepine and its polymorphic transition in supercritical CO2: On the way to polymorph control.
Auteur(s) :
Oparin, R. D. [Auteur]
Kurskaya, M. V. [Auteur]
Krestyaninov, M. A. [Auteur]
Idrissi, Nacer [Auteur]
Laboratoire Avancé de Spectroscopie pour les Intéractions la Réactivité et l'Environnement (LASIRE) - UMR 8516
Kiselev, M. G. [Auteur]
Kurskaya, M. V. [Auteur]
Krestyaninov, M. A. [Auteur]
Idrissi, Nacer [Auteur]

Laboratoire Avancé de Spectroscopie pour les Intéractions la Réactivité et l'Environnement (LASIRE) - UMR 8516
Kiselev, M. G. [Auteur]
Titre de la revue :
European Journal of Pharmaceutical Sciences
Nom court de la revue :
Eur J Pharm Sci
Pagination :
105273
Date de publication :
2020-02-22
ISSN :
1879-0720
Mot(s)-clé(s) en anglais :
Supercritical CO2
Carbamazepine
Quantum Chemical Calculations
IR spectroscopy
Raman spectroscopy
Conformational Equilibria
Polymorphism
Carbamazepine
Quantum Chemical Calculations
IR spectroscopy
Raman spectroscopy
Conformational Equilibria
Polymorphism
Discipline(s) HAL :
Chimie/Chimie théorique et/ou physique
Résumé en anglais : [en]
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 ...
Lire la suite >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 scCO2 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°C to 110°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.Lire moins >
Lire la suite >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 scCO2 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°C to 110°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.Lire moins >
Langue :
Anglais
Comité de lecture :
Oui
Audience :
Internationale
Vulgarisation :
Non
Établissement(s) :
Université de Lille
CNRS
CNRS
Collections :
Date de dépôt :
2024-02-28T22:59:42Z
2024-03-12T11:02:11Z
2024-03-12T11:02:11Z