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

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.

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Publication details

The article was received on 03 May 2017, accepted on 01 Jun 2017 and first published on 05 Jun 2017


Article type: Paper
DOI: 10.1039/C7CE00835J
Citation: CrystEngComm, 2017, Accepted Manuscript
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    Order-disorder phase transition induced by proton transfer in a co-crystal of 2,4-dichlorobenzoic Acid and Trimethylamine N- oxide

    R. F. D'Vries, R. Moreno-Fuquen, I. Camps, A. P. Ayala, A. Kennedy, E. W. Reinheimer and J. A. Ellena, CrystEngComm, 2017, Accepted Manuscript , DOI: 10.1039/C7CE00835J

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