1-Tetra-decyl-pyridinium bromide monohydrate

Area of Science:

• Crystal Engineering
• Supramolecular Chemistry
• Organic Chemistry

Background:

• Understanding the solid-state behavior of organic salts is crucial for materials science.
• Pyridinium compounds exhibit diverse structural motifs and intermolecular interactions.
• Hydration can significantly influence crystal packing and properties.

Purpose of the Study:

• To elucidate the crystal structure of a specific pyridinium bromide hydrate.
• To analyze the intermolecular interactions, including hydrogen bonding and hydrophobic effects.
• To characterize the self-assembly behavior in the solid state.

Main Methods:

• Single-crystal X-ray diffraction was employed to determine the molecular and crystal structure.
• Analysis of hydrogen bonding networks (O-H⋯Br, C-H⋯Br, C-H⋯O) was performed.
• Intermolecular distances and angles were measured to understand packing arrangements.

Main Results:

• The crystal structure reveals a dihedral angle of 52.73(7)° between the alkyl side chain and the pyridinium ring.
• A comprehensive hydrogen bond network involving water molecules, bromide anions, and the organic cation was identified.
• Hydrophobic alkyl chains exhibit interdigitation, leading to the formation of bilayer structures.

Conclusions:

• The study provides detailed structural insights into pyridinium bromide hydrates.
• Hydrogen bonding and hydrophobic interactions are key drivers of the observed crystal packing.
• The formation of bilayers highlights the potential for self-assembly in such systems.