Application of combined solid-state NMR and DFT calculations for the study of piracetam polymorphism
PBN-AR
Instytucja
Centrum Badań Molekularnych i Makromolekularnych Polskiej Akademii Nauk
Informacje podstawowe
Główny język publikacji
EN
Czasopismo
SOLID STATE NUCLEAR MAGNETIC RESONANCE
ISSN
0926-2040
EISSN
Wydawca
ACADEMIC PRESS INC ELSEVIER SCIENCE
DOI
URL
Rok publikacji
2019
Numer zeszytu
Strony od-do
17-24
Numer tomu
97
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Streszczenia
Język
EN
Treść
Piracetam, a popular nootropic drug, widely used in the treatment of age-associated mental decline and disorders of the nervous system such as Alzheimer's disease and dementia exists under normal pressure in three polymorphic forms (P1, P2 and P3) of different stability. In this work the relative stability of piracetam polymorphs depending on the temperature was studied using the ssNMR spectroscopy combined with ab initio DFT calculations. The ssNMR spectroscopy enabled the analysis of polymorphic phase transition in the case of pure active substance as well as polymorphic form identification in the analysis of the commercial solid dosage formulations. Quantum chemical calculations of phonon density of states were performed to obtain the temperature dependence of the enthalpy, entropy and free energy of the piracetam polymorphs in a quasi-harmonic approximation. GIPAW NMR calculations combined with molecular dynamics were performed to support the chemical shift assignment. The obtained results showed that DFT calculations can be used not only to obtain the NMR parameters but also to predict the influence of the temperature on the stability order of the polymorphic forms of molecular crystals.
Cechy publikacji
Oryginalny artykuł naukowy
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System-identifier
PX-5c516802d5de62f4328616f4
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