Density functional theory calculations for [C(2)H(4)N(2)O(6)]((n)) (n=0, +1, -1)

Area of Science:

• Computational chemistry
• Molecular modeling
• Quantum chemistry

Background:

• Ethylene glycol dinitrate (EGDN) is an energetic material.
• Understanding its properties is crucial for safety and applications.
• Ionic states can significantly alter molecular behavior.

Purpose of the Study:

• Investigate the structural and electronic properties of neutral and mono-ionic EGDN.
• Determine the impact of charge on EGDN's geometry and stability.
• Elucidate the mechanism of degradation in anionic EGDN.

Main Methods:

• Density Functional Theory (DFT) calculations.
• B3LYP hybrid functional utilized.
• Ground state properties including geometry and vibrational frequencies were computed.

Main Results:

• Optimized geometries and electronic structures for neutral, cationic, and anionic EGDN were obtained.
• Changes in bond lengths and angles were observed with increasing negative charge.
• Anionic EGDN showed a tendency for nitrogen dioxide (NO2) elimination via O-N bond cleavage.

Conclusions:

• Charge significantly influences the structural and electronic properties of EGDN.
• Anionic EGDN is prone to decomposition, releasing NO2.
• DFT calculations provide valuable insights into the stability and reactivity of EGDN.