Piperazine-1,4-diium--2,4-dinitrophenolate--water (1/2/2)

Area of Science:

• Crystallography
• Supramolecular Chemistry
• Chemical Physics

Background:

• Piperazine derivatives are important in medicinal chemistry.
• Understanding hydrogen bonding is crucial for designing new materials and pharmaceuticals.
• The 2,4-dinitrophenolate anion is a common counterion used in crystal engineering.

Purpose of the Study:

• To elucidate the crystal structure of the 1:2 adduct of piperazine and 2,4-dinitrophenol.
• To investigate the role of hydrogen bonding in the self-assembly of this supramolecular structure.
• To characterize the interactions between the piperazine dication, 2,4-dinitrophenolate anions, and water molecules.

Main Methods:

• Single-crystal X-ray diffraction analysis was employed to determine the molecular and crystal structure.
• Hydrogen bonding networks were analyzed using crystallographic data.
• Intermolecular interactions were identified and characterized.

Main Results:

• The crystal structure of the piperazine dication 1:2 adduct with 2,4-dinitrophenolate and water was determined.
• 2,4-dinitrophenolate anions and water molecules form molecular ribbons through O-H...O and C-H...O hydrogen bonds.
• The piperazine dication participates in bifurcated N-H...O hydrogen bonds with the phenolate and nitro groups, linking the ribbons into a 3D network.

Conclusions:

• The study reveals a complex supramolecular architecture driven by multiple hydrogen bonding interactions.
• The piperazine dication plays a key role in organizing the crystal structure through extensive hydrogen bonding.
• The findings contribute to the understanding of crystal engineering principles involving organic cations and anions.