Počet záznamů: 1
Molecular dynamics study of racemic mixtures. II. Temperature dependence of the separation of ibuprofen racemic mixture with ß-cyclodextrin in methanol solvent
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SYSNO ASEP 0521307 Druh ASEP J - Článek v odborném periodiku Zařazení RIV J - Článek v odborném periodiku Poddruh J Článek ve WOS Název Molecular dynamics study of racemic mixtures. II. Temperature dependence of the separation of ibuprofen racemic mixture with ß-cyclodextrin in methanol solvent Tvůrce(i) Škvára, J. (CZ)
Nezbeda, I. (CZ)
Izák, Pavel (UCHP-M) RID, ORCID, SAIČíslo článku 112575 Zdroj.dok. Journal of Molecular Liquids. - : Elsevier - ISSN 0167-7322
Roč. 302, 15 March (2020)Poč.str. 6 s. Jazyk dok. eng - angličtina Země vyd. NL - Nizozemsko Klíč. slova racemic mixtures ; ibuprofen and ß-cyclodextrin ; inclusion complex Vědní obor RIV CI - Průmyslová chemie a chemické inženýrství Obor OECD Chemical process engineering CEP GA17-00089S GA ČR - Grantová agentura ČR Způsob publikování Omezený přístup Institucionální podpora UCHP-M - RVO:67985858 UT WOS 000518870300083 EID SCOPUS 85078854256 DOI 10.1016/j.molliq.2020.112575 Anotace Using a realistic united atom interaction model, molecular dynamics simulations were carried out to investigate properties of mixtures of ibuprofen and ß-cyclodextrin both in vacuo and in solution with methanol solvent. The property in focus here is the temperature dependence of the intermolecular interaction energy and the distribution of hydrogen bonds in inclusion complexes established by both the (R)- and (S)-forms of ibuprofen with ß-cyclodextrin. Temperatures were considered in the range from 260 K to 380 K with an increment of 10 K. It was found that (R)-ibuprofen is strongly bonded inside the cyclodextrin molecule, which is more pronounced in the case when the so-called DOWN complex is formed. However,this effect is diminished in the presence of methanol because methanol molecules tend to occupy the majority of possible hydrogen bonding sites. The temperature dependence is not monotonic, and for the DOWN complex in methanol it exhibits two maxima, at 260 K and 310 K. For the UP complex no significant difference was observed at any temperature within the considered range. These results may help both experimentalists and theorists to understand the process of chiral selection of ibuprofen enantiomers. Pracoviště Ústav chemických procesů Kontakt Eva Jirsová, jirsova@icpf.cas.cz, Tel.: 220 390 227 Rok sběru 2021 Elektronická adresa http://hdl.handle.net/11104/0306396
Počet záznamů: 1