Order-disorder phase transition induced by proton transfer in a co-crystal of 2,4-dichlorobenzoic acid and trimethylamine N-oxide

D'Vries, R.F. and Moreno-Fuquen, R. and Camps, I. and Ayala, A. P. and Kennedy, A. R. and Reinheimer, E. W. and Ellena, J. (2017) Order-disorder phase transition induced by proton transfer in a co-crystal of 2,4-dichlorobenzoic acid and trimethylamine N-oxide. CrystEngComm, 27. pp. 3753-3759. ISSN 1466-8033 (https://doi.org/10.1039/C7CE00835J)

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Abstract

The crystalline binary adduct between the trimethylamine N-oxide (TMANO) and 2,4-dichlorobenzoic acid (2,4-DCBA) molecules was obtained by slow evaporation from acetonitrile. The obtained molecular complex is formed by a racemic mixture of molecular complexes crystallizing in the orthorhombic space group Pbca. An exhaustive analysis of the temperature dependence of the cell parameters and the behavior of the acidic hydrogen position and carboxilate group were studied by single crystal and powder X-ray diffraction, FT-IR spectroscopy and theoretical calculations. The molecular system was thermally characterized, subsequently demonstrating a order-disorder transition. Finally, the intermolecular interactions were analyzed via Hirshfeld surface analysis.

ORCID iDs

D'Vries, R.F., Moreno-Fuquen, R., Camps, I., Ayala, A. P., Kennedy, A. R. ORCID logoORCID: https://orcid.org/0000-0003-3652-6015, Reinheimer, E. W. and Ellena, J.;
  • Item type:Article
    ID code:61034
    Dates:
    Date
    Event
    5 June 2017
    Published
    1 June 2017
    Accepted
    3 May 2017
    Submitted
    Notes:© Royal Society of Chemistry 2017 CrystEngComm, 2017, 19, 3753-3759, https://doi.org/10.1039/C7CE00835J
    Subjects:Science > Chemistry
    Department:Faculty of Science > Pure and Applied Chemistry
    Depositing user: Pure Administrator
    Date deposited:21 Jun 2017 16:01
    Last modified:11 Nov 2024 11:43
    Related URLs:
    URI:https://strathprints.strath.ac.uk/id/eprint/61034
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