Tetramethylammonium 2,5-dinitrophenolate monohydrate

Area of Science:

• Crystallography
• Materials Science
• Chemical Physics

Background:

• Understanding molecular interactions and crystal packing is crucial for materials design.
• Aromatic compounds with nitro groups exhibit unique electronic and structural properties.
• Tetramethylammonium salts are common in various chemical applications.

Purpose of the Study:

• To elucidate the crystal structure of tetramethylammonium 2,5-dinitrophenolate monohydrate.
• To analyze the geometry of the cation, anion, and their intermolecular interactions.
• To investigate the packing arrangement within the crystal lattice.

Main Methods:

• Single-crystal X-ray diffraction was employed to determine the crystal structure.
• Analysis of bond lengths, bond angles, and intermolecular contacts was performed.
• Comparison with theoretical predictions (e.g., molecular orbital calculations) was made.

Main Results:

• The crystal structure comprises tetramethylammonium cations, 2,5-dinitrophenolate anions, and water molecules.
• The 2,5-dinitrophenolate anion shows significant distortion from planarity, with nitro groups nearly coplanar to the aryl ring.
• Tetramethylammonium cations exhibit slight deviations from ideal tetrahedral symmetry.
• Hydrogen bonding between water and dinitrophenolate forms dimers.
• Dinitrophenolate anions are arranged in columns along the [100] direction.

Conclusions:

• The study provides detailed insights into the crystal engineering of tetramethylammonium 2,5-dinitrophenolate monohydrate.
• The observed structural features, including distorted aromatic rings and specific packing motifs, are significant.
• The findings contribute to the understanding of structure-property relationships in organic salts.