Allyl-ammonium hydrogen oxalate hemihydrate

Area of Science:

• Crystallography
• Supramolecular Chemistry
• Materials Science

Background:

• Molecular salts offer tunable properties through varied cation-anion combinations.
• Hydrogen bonding plays a crucial role in the self-assembly and structural organization of crystalline materials.

Purpose of the Study:

• To elucidate the crystal structure and hydrogen bonding network of a novel hydrated allyl-ammonium hydrogen oxalate salt.
• To understand the specific interactions governing the assembly of cations, anions, and water molecules in the solid state.

Main Methods:

• Single-crystal X-ray diffraction was employed to determine the three-dimensional molecular and crystal structure.
• Analysis of bond distances, bond angles, and torsion angles characterized the molecular geometry.
• Hydrogen bond analysis identified and quantified the intermolecular interactions.

Main Results:

• The crystal structure of C3H8N(+)·C2HO4 (-)·0.5H2O was determined, revealing specific cation and anion conformations.
• Hydrogen oxalate anions form [010] chains via O-H⋯O hydrogen bonds.
• Allyl-ammonium cations and water molecules integrate into the structure through a network of N-H⋯O and O-H⋯O hydrogen bonds, forming (100) sheets.

Conclusions:

• The study successfully characterized the crystal packing and hydrogen bonding in the hydrated salt.
• The identified hydrogen bonding motifs dictate the formation of extended chain and sheet architectures.
• This work provides insights into the supramolecular assembly of organic salts with potential applications in materials science.