Počet záznamů: 1
Dimerization of Acetic Acid in the Gas Phase—NMR Experiments and Quantum-Chemical Calculations
- 1.
SYSNO ASEP 0524556 Druh ASEP J - Článek v odborném periodiku Zařazení RIV J - Článek v odborném periodiku Poddruh J Článek ve WOS Název Dimerization of Acetic Acid in the Gas Phase—NMR Experiments and Quantum-Chemical Calculations Tvůrce(i) Socha, Ondřej (UOCHB-X) ORCID, RID
Dračínský, Martin (UOCHB-X) RID, ORCIDČíslo článku 2150 Zdroj.dok. Molecules. - : MDPI
Roč. 25, č. 9 (2020)Poč.str. 16 s. Jazyk dok. eng - angličtina Země vyd. CH - Švýcarsko Klíč. slova NMR spectroscopy ; quantum-chemical calculations ; phase transitions ; carboxylic acids ; hydrogen bonding Vědní obor RIV CF - Fyzikální chemie a teoretická chemie Obor OECD Physical chemistry CEP GA20-01472S GA ČR - Grantová agentura ČR Způsob publikování Open access Institucionální podpora UOCHB-X - RVO:61388963 UT WOS 000535695900146 EID SCOPUS 85084406411 DOI 10.3390/molecules25092150 Anotace Due to the nature of the carboxylic group, acetic acid can serve as both a donor and acceptor of a hydrogen bond. Gaseous acetic acid is known to form cyclic dimers with two strong hydrogen bonds. However, trimeric and various oligomeric structures have also been hypothesized to exist in both the gas and liquid phases of acetic acid. In this work, a combination of gas-phase NMR experiments and advanced computational approaches were employed in order to validate the basic dimerization model of gaseous acetic acid. The gas-phase experiments performed in a glass tube revealed interactions of acetic acid with the glass surface. On the other hand, variable-temperature and variable-pressure NMR parameters obtained for acetic acid in a polymer insert provided thermodynamic parameters that were in excellent agreement with the MP2 (the second order Møller–Plesset perturbation theory) and CCSD(T) (coupled cluster with single, double and perturbative triple excitation) calculations based on the basic dimerization model. A slight disparity between the theoretical dimerization model and the experimental data was revealed only at low temperatures. This observation might indicate the presence of other, entropically disfavored, supramolecular structures at low temperatures. Pracoviště Ústav organické chemie a biochemie Kontakt asep@uochb.cas.cz ; Kateřina Šperková, Tel.: 232 002 584 ; Viktorie Chládková, Tel.: 232 002 434 Rok sběru 2021 Elektronická adresa https://www.mdpi.com/1420-3049/25/9/2150
Počet záznamů: 1