Crystal structure of 1,10-phenanthrolinium 3-hy-droxy-2,4,6-tri-nitro-phenolate

Area of Science:

• Materials Science
• Crystallography
• Chemistry

Background:

• Molecular salts are increasingly investigated for energetic material applications.
• Understanding crystal structures and intermolecular interactions is crucial for designing new energetic materials.

Purpose of the Study:

• To synthesize and characterize a novel molecular salt, C12H9N2(+)·C6H2N3O8(-).
• To elucidate the crystal structure, hydrogen bonding, and conformational properties of the title salt.
• To evaluate the sensitivity and thermal stability of the synthesized material as a potential insensitive high-energy-density material (IHEDM).

Main Methods:

• Single-crystal X-ray diffraction was employed to determine the molecular and crystal structure.
• Spectroscopic methods and elemental analysis were used for characterization.
• Sensitivity tests and thermal analysis (e.g., Differential Scanning Calorimetry) were performed to assess safety and performance characteristics.

Main Results:

• The crystal structure revealed N-H⋯O and O-H⋯O hydrogen bonds, forming a chain structure along [101].
• Conformational analysis showed specific dihedral angles between nitro groups and the benzene ring.
• Sensitivity tests confirmed the material as an insensitive high-energy-density material (IHEDM).

Conclusions:

• The title molecular salt exhibits unique hydrogen bonding and structural features.
• The compound demonstrates properties suitable for an insensitive high-energy-density material.
• Further research into related compounds could lead to advanced energetic material applications.