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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

  • Czech description

Classification

  • Type

    J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database

  • CEP classification

  • 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

  • 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