Intermolecular interactions in N,N-dimethylacetamide without and with LiCl studied by infrared spectroscopy and quantum chemical model calculations
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61389013%3A_____%2F18%3A00494182" target="_blank" >RIV/61389013:_____/18:00494182 - isvavai.cz</a>
Result on the web
<a href="http://dx.doi.org/10.1021/acs.jpcb.8b05569" target="_blank" >http://dx.doi.org/10.1021/acs.jpcb.8b05569</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1021/acs.jpcb.8b05569" target="_blank" >10.1021/acs.jpcb.8b05569</a>
Alternative languages
Result language
angličtina
Original language name
Intermolecular interactions in N,N-dimethylacetamide without and with LiCl studied by infrared spectroscopy and quantum chemical model calculations
Original language description
The mixture of LiCl and N,N-dimethylacetamide (DMAc) is an important laboratory-scale solvent for cellulose. However, the mechanism of cellulose dissolution in DMAc/LiCl could not be fully established due to the limited knowledge about the interactions between DMAc and LiCl. To address this issue, we studied neat DMAc and DMAc/LiCl mixtures by ATR FTIR spectroscopy and quantum chemical model calculations. On the basis of the calculations, we newly assigned the bands at 1660 and 1642 cm-1 in the ν(C=O) region of the spectra to DMAc monomeric and dimeric structures. The latter are presumably stabilized by the C-H...O=C weak hydrogen bonds that prevail in both neat DMAc and DMAc/LiCl mixtures. The analysis of the concentrated (7.9 wt % of LiCl) DMAc/LiCl mixture revealed that only about half of DMAc molecules interact directly with LiCl. The resulting average stoichiometry of about 2.8:1 (DMAc:LiCl), indicating the predominance of [(DMAc)2-LiCl] and [(DMAc)3-LiCl] complexes, was found to be temperature independent. Conversely, the stoichiometry was considerably temperature sensitive for the diluted DMAc/LiCl mixture (2.6 wt % of LiCl), indicating that further DMAc molecules can be incorporated into the primary solvation shell of LiCl at higher temperatures. These results highlight the dynamic character of the DMAc/LiCl system that needs to be considered when studying the cellulose dissolution mechanism.
Czech name
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Czech description
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Classification
Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
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OECD FORD branch
10404 - Polymer science
Result continuities
Project
<a href="/en/project/GA17-03810S" target="_blank" >GA17-03810S: Role of non-covalent interactions in miscibility of cellulose with synthetic polymers in complex solvent systems</a><br>
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)
Others
Publication year
2018
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Journal of Physical Chemistry B
ISSN
1520-6106
e-ISSN
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Volume of the periodical
122
Issue of the periodical within the volume
38
Country of publishing house
US - UNITED STATES
Number of pages
10
Pages from-to
8921-8930
UT code for WoS article
000446141600016
EID of the result in the Scopus database
2-s2.0-85053592761