Polynitroethyl- and fluorodinitroethyl substituted boron esters

Area of Science:

• Inorganic Chemistry
• Materials Science
• Energetic Materials

Background:

• Nitro-substituted ethanols are precursors to energetic materials.
• Boron esters offer unique chemical and physical properties.

Purpose of the Study:

• Synthesize novel nitroethyl borates.
• Characterize their chemical, physical, and energetic properties.
• Evaluate their potential applications in pyrotechnics.

Main Methods:

• Reaction of boron oxide with nitro-substituted ethanols.
• Fluorination and condensation reactions.
• Multinuclear NMR, vibrational spectroscopy, mass spectrometry, elemental analysis.
• Quantum chemical calculations (CBS-4M).
• X-ray diffraction studies.

Main Results:

• Synthesis of three nitroethyl borates: B(OCH2CH2NO2)3 (1), B(OCH2CF(NO2)2)3 (2), and B(OCH2C(NO2)3)3 (3).
• Characterization of 2-fluoro-2,2-dinitroethanol (5) and the dianion [(NO2)2CCH2C(NO2)2](2-) (6).
• Determination of crystal structures for compounds 1-6.
• Reported chemical, physical, energetic properties, and calculated formation enthalpies/energies.

Conclusions:

• Nitroethyl borates (1-3) are potential candidates for smoke-free, green colorants in pyrotechnics.
• Compounds 2 and 3 show promise as high-energy oxidizers.
• The study provides a comprehensive characterization and evaluation of these novel boron esters.