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. ISSN 1466-8033 (In Press)

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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.