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Enantiotropy of simvastatin as a result of weakened interactions in the crystal lattice: entropy-driven double transitions and the transient modulated phase as seen by solid-state NMR spectroscopy
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SYSNO ASEP 0552594 Druh ASEP J - Článek v odborném periodiku Zařazení RIV J - Článek v odborném periodiku Poddruh J Článek ve WOS Název Enantiotropy of simvastatin as a result of weakened interactions in the crystal lattice: entropy-driven double transitions and the transient modulated phase as seen by solid-state NMR spectroscopy Tvůrce(i) Brus, Jiří (UMCH-V) RID, ORCID
Czernek, Jiří (UMCH-V) RID
Urbanová, Martina (UMCH-V) RID, ORCID
Červinka, C. (CZ)Číslo článku 679 Zdroj.dok. Molecules. - : MDPI
Roč. 27, č. 3 (2022)Poč.str. 18 s. Jazyk dok. eng - angličtina Země vyd. CH - Švýcarsko Klíč. slova polymorphism ; enantiotropy ; transient modulated phase Vědní obor RIV CF - Fyzikální chemie a teoretická chemie Obor OECD Physical chemistry CEP LTAUSA18011 GA MŠMT - Ministerstvo školství, mládeže a tělovýchovy Výzkumná infrastruktura e-INFRA CZ - 90140 - CESNET, zájmové sdružení právnických osob
ELIXIR-CZ - 90047 - Ústav organické chemie a biochemie AV ČR, v. v. i.Způsob publikování Open access Institucionální podpora UMCH-V - RVO:61389013 UT WOS 000759813400001 EID SCOPUS 85123103085 DOI 10.3390/molecules27030679 Anotace In crystalline molecular solids, in the absence of strong intermolecular interactions, entropy-driven processes play a key role in the formation of dynamically modulated transient phases. Specifically, in crystalline simvastatin, the observed fully reversible enantiotropic behavior is associated with multiple order–disorder transitions: upon cooling, the dynamically disordered high-temperature polymorphic Form I is transformed to the completely ordered low-temperature polymorphic Form III via the intermediate (transient) modulated phase II. This behavior is associated with a significant reduction in the kinetic energy of the rotating and flipping ester substituents, as well as a decrease in structural ordering into two distinct positions. In transient phase II, the conventional three-dimensional structure is modulated by periodic distortions caused by cooperative conformation exchange of the ester substituent between the two states, which is enabled by weakened hydrogen bonding. Based on solid-state NMR data analysis, the mechanism of the enantiotropic phase transition and the presence of the transient modulated phase are documented. Pracoviště Ústav makromolekulární chemie Kontakt Eva Čechová, cechova@imc.cas.cz ; Tel.: 296 809 358 Rok sběru 2023 Elektronická adresa https://www.mdpi.com/1420-3049/27/3/679
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