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Related Experiment Videos

Betainium trifluoroacetate.

V H Rodrigues1, J A Paixão, M M Costa

  • 1CEMDRX, Departamento de Física, Faculdade de Ciências e Tecnologia, Universidade de Coimbra, P-3004-516 Coimbra, Portugal.

Acta Crystallographica. Section C, Crystal Structure Communications
|June 16, 2001
PubMed
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Trimethylglycine (betaine) and trifluoroacetate form a dimer bridged by a strong hydrogen bond. This structural analysis reveals key interactions between the betainium cation and trifluoroacetate anion.

Area of Science:

  • Crystallography
  • Supramolecular Chemistry
  • Chemical Physics

Background:

  • Trimethylglycine (betaine) is a zwitterionic compound with biological relevance.
  • Trifluoroacetate is a common counterion used in chemical synthesis and analysis.
  • Understanding ion pairing and hydrogen bonding is crucial for predicting material properties.

Purpose of the Study:

  • To elucidate the crystal structure of the trimethylglycine-trifluoroacetate salt.
  • To investigate the nature and strength of hydrogen bonding interactions.
  • To characterize the molecular symmetry and conformational disorder of the ions.

Main Methods:

  • Single-crystal X-ray diffraction was employed to determine the three-dimensional structure.
  • Structural analysis focused on identifying hydrogen bond donors and acceptors.

Related Experiment Videos

  • Conformational analysis of the trifluoroacetate anion was performed.

    • Main Results:

    • The compound forms a dimer through a strong intermolecular hydrogen bond between the carboxyl and carboxylate groups.
    • The betainium cation exhibits near-Cs molecular symmetry with specific protonation site.
    • The trifluoroacetate anion displays positional disorder with staggered and eclipsed conformations.

    Conclusions:

    • The crystal structure is dominated by a single, strong O-H...O hydrogen bond linking the cation and anion.
    • The observed disorder in the trifluoroacetate anion influences the overall crystal packing.
    • This study provides detailed structural insights into betaine-based ionic compounds.