Order–disorder phase transition induced by proton transfer in a co-crystal of 2, 4-dichlorobenzoic acid and trimethylamine N-oxide. Issue 27 (27th June 2017)

• Record Type: Journal Article
• Authors: D'Vries, R. F.; Moreno-Fuquen, R.; Camps, I.; Ayala, A. P.; Kennedy, A. R.; Reinheimer, E. W.; Ellena, J.
• Is Part Of: CrystEngComm. Volume 19:Issue 27(2017)
• Page Start: 3753
• Page End: 3759
• Publication Date: 2017-06-27
• Subjects: Crystals -- Periodicals; Crystal growth -- Periodicals; Crystallography -- Periodicals; Cristaux -- Périodiques; Cristaux -- Croissance -- Périodiques; Cristallographie -- Périodiques; 548
• DOI: 10.1039/c7ce00835j
• Languages: English
• ISSNs: 1466-8033

Abstract

Abstract : A crystalline binary adduct between trimethylamine N -oxide and 2, 4-dichlorobenzoic acid was obtained. The molecular system was thermally characterized, subsequently demonstrating an order–disorder transition. Abstract : A crystalline binary adduct between 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 carboxylate group was performed by single crystal and powder X-ray diffraction, FT-IR spectroscopy and theoretical calculations. The molecular system was thermally characterized, subsequently demonstrating an order–disorder transition. Finally, the intermolecular interactions were analyzed via Hirshfeld surface analysis.