2-Methyl-benzene-1,3-di-ammonium dinitrate

Area of Science:

• Crystallography
• Supramolecular Chemistry
• Materials Science

Background:

• Understanding the intermolecular forces governing crystal packing is crucial for materials design.
• Protonated amine salts with nitrate anions are common in various chemical applications.
• Aromatic interactions play a significant role in stabilizing crystal structures.

Purpose of the Study:

• To elucidate the crystal structure of the title salt.
• To identify and characterize the intermolecular interactions present in the crystal lattice.
• To understand the role of hydrogen bonding and pi-pi interactions in the self-assembly process.

Main Methods:

• Single-crystal X-ray diffraction was employed to determine the three-dimensional arrangement of atoms.
• Analysis of hydrogen bonding networks using geometric criteria.
• Identification of pi-pi stacking interactions between aromatic rings.

Main Results:

• The crystal structure features a 3D network formed by strong N-H⋯O hydrogen bonds between protonated amine groups and nitrate ions.
• Each ammonium group participates in three hydrogen bonds.
• Pi-pi interactions between centrosymmetrically related aromatic rings were observed with a centroid-centroid distance of 3.682 Å.

Conclusions:

• The crystal structure is stabilized by a combination of robust hydrogen bonding and aromatic pi-pi interactions.
• The observed network highlights the importance of electrostatic and van der Waals forces in crystal engineering.
• This structural information provides insights into the solid-state properties and potential applications of such salts.