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Non-covalent interactions in bmimCl/co-solvent mixtures: a FTIR spectroscopy and computational study

The result's identifiers

  • Result code in IS VaVaI

    <a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61389013%3A_____%2F19%3A00504639" target="_blank" >RIV/61389013:_____/19:00504639 - isvavai.cz</a>

  • Result on the web

    <a href="https://www.sciencedirect.com/science/article/pii/S0167732219301898?via%3Dihub" target="_blank" >https://www.sciencedirect.com/science/article/pii/S0167732219301898?via%3Dihub</a>

  • DOI - Digital Object Identifier

    <a href="http://dx.doi.org/10.1016/j.molliq.2019.04.092" target="_blank" >10.1016/j.molliq.2019.04.092</a>

Alternative languages

  • Result language

    angličtina

  • Original language name

    Non-covalent interactions in bmimCl/co-solvent mixtures: a FTIR spectroscopy and computational study

  • Original language description

    Ionic liquids such as 1-butyl-3-methylimidazolium chloride (bmimCl) are efficient solvents for cellulose, but high viscosity of the resulting solutions hampers further cellulose shaping and derivatization. To solve this problem, mixtures of ILs with various organic co-solvents are often employed in place of neat ILs. So far, the intermolecular interactions in such mixtures are poorly understood, which hinders further development of this class of cellulose solvents. In this work, we utilized infrared spectroscopy (IR) and quantum chemical model calculations to study the intermolecular interactions in differently concentrated mixtures of bmimCl with two typical co-solvents, dimethyl sulfoxide (DMSO) and N,N-dimethylacetamide (DMAc). First, we refined the assignment of the relevant characteristic bands in the IR spectra of the individual mixture components. This then helped us to reveal that bmim+-DMSO and bmim+-DMAc associates, stabilized by hydrogen bonds between the imidazolium ring CH groups and oxygens of DMSO or DMAc, are formed in the studied mixtures. Importantly, only a relatively small fraction of co-solvent molecules (up to ca. 20 mol% for DMSO and ca. 45 mol% for DMAc) are involved in the associate formation, leaving a large proportion of bmimCl molecules non-solvated. While the maximum co-solvent concentration at which direct cellulose dissolution can be achieved is considerably different for DMSO and DMAc, the corresponding molar ratio of bmimCl to interacting co-solvent molecules was the same for both the studied systems (about 2.5:1). We propose that this ratio might be related to the critical size of bmimCl clusters necessary for achieving cellulose dissolution. Furthermore, increasing the temperature from 25 to 80 °C resulted in a significantly decreased fraction of interacting solvent molecules for bmimCl/DMSO but not for bmimCl/DMAc. This indicates that the comparatively lower tendency of DMSO to form associates with bmimCl is due to the lower strength of the underlying hydrogen bond. The results of this study illustrate how intermolecular interactions influence the macroscopic performance of different IL-based solvent systems.

  • 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

    I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Others

  • Publication year

    2019

  • 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 Molecular Liquids

  • ISSN

    0167-7322

  • e-ISSN

  • Volume of the periodical

    285

  • Issue of the periodical within the volume

    1 July

  • Country of publishing house

    NL - THE KINGDOM OF THE NETHERLANDS

  • Number of pages

    9

  • Pages from-to

    688-696

  • UT code for WoS article

    000472698800074

  • EID of the result in the Scopus database

    2-s2.0-85064908096