Title :

Correlation between the conformational crossover of carbamazepine and its polymorphic transition in supercritical CO2: On the way to polymorph control.

Author(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]

Journal title :

European Journal of Pharmaceutical Sciences

Abbreviated title :

Eur J Pharm Sci

Pages :

105273

Publication date :

2020-02-22

ISSN :

1879-0720

English keyword(s) :

Supercritical CO2
Carbamazepine
Quantum Chemical Calculations
IR spectroscopy
Raman spectroscopy
Conformational Equilibria
Polymorphism

HAL domain(s) :

Chimie/Chimie théorique et/ou physique

English abstract : [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 ...
Show more >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.Show less >

Language :

Anglais

Peer reviewed article :

Oui

Audience :

Internationale

Popular science :

Non

Administrative institution(s) :

Université de Lille
CNRS

Collections :

• Laboratoire Avancé de Spectroscopie pour les Intéractions la Réactivité et l'Environnement (LASIRE) - UMR 8516

Submission date :

2024-02-28T22:59:42Z
2024-03-12T11:02:11Z