1-Hexadecyl-3-methyl-imidazolium bromide monohydrate

Area of Science:

• Crystallography
• Materials Science
• Supramolecular Chemistry

Background:

• Ionic liquids, specifically imidazolium-based compounds, are widely studied for their unique properties.
• Understanding the solid-state structure of ionic liquids is crucial for designing new materials.
• The incorporation of water molecules can significantly alter the crystal packing and properties of ionic liquids.

Purpose of the Study:

• To elucidate the crystal structure of 1-hexadecyl-3-methyl-imidazolium bromide monohydrate.
• To investigate the packing arrangement of cations, anions, and water molecules in the solid state.
• To identify and characterize the hydrogen bonding interactions responsible for crystal stabilization.

Main Methods:

• Single-crystal X-ray diffraction was employed to determine the three-dimensional crystal structure.
• Analysis of crystallographic data was performed to identify intermolecular interactions.
• Hydrogen bond analysis was conducted to characterize O-H⋯Br, C-H⋯O, and C-H⋯Br interactions.

Main Results:

• The crystal structure consists of 1-hexadecyl-3-methyl-imidazolium cations, bromide anions, and water molecules.
• Cations are arranged in a stacked fashion along the b axis, creating channels parallel to [100].
• These channels accommodate the bromide anions and water molecules, forming a distinct structural motif.
• The crystal lattice is stabilized by a network of hydrogen bonds, including O-H⋯Br, C-H⋯O, and C-H⋯Br interactions.
• These interactions lead to the formation of a two-dimensional hydrogen-bonded network.

Conclusions:

• The study provides a detailed structural characterization of 1-hexadecyl-3-methyl-imidazolium bromide monohydrate.
• The observed channel formation and hydrogen bonding network highlight the self-assembly behavior of this ionic liquid.
• The findings contribute to the understanding of structure-property relationships in ionic liquids and their potential applications.