Trifluoromethoxycarbonyl peroxynitrate, CF3OCOOONO2

Area of Science:

• Chemistry
• Chemical Synthesis
• Physical Chemistry

Background:

• Peroxynitrates are important atmospheric compounds.
• Understanding the properties and reactivity of novel peroxynitrates is crucial for atmospheric chemistry.
• The synthesis and characterization of new fluorine-containing compounds contribute to the field of organofluorine chemistry.

Purpose of the Study:

• To synthesize and characterize a new peroxynitrate, CF(3)OC(O)OONO(2).
• To investigate the thermal stability and dissociation pathways of CF(3)OC(O)OONO(2).
• To elucidate the structural and energetic properties of the resulting peroxy radicals using spectroscopic and computational methods.

Main Methods:

• Chemical reaction between a trioxide and nitrogen dioxide (NO2) at 0 degrees C.
• Spectroscopic characterization (e.g., matrix isolation).
• Vapor pressure measurements to determine thermal properties.
• Density Functional Theory (DFT) calculations for structural and vibrational analysis.

Main Results:

• Successful synthesis of CF(3)OC(O)OONO(2), stable at room temperature.
• Determination of physical properties including melting point (-89 °C) and extrapolated boiling point (52 °C).
• Demonstration of dissociation into CF(3)OC(O)OO and NO2 radicals at elevated temperatures and low pressures.
• Identification of rotameric forms of the peroxy radical and their relative enthalpies.

Conclusions:

• CF(3)OC(O)OONO(2) is a newly synthesized, room-temperature stable peroxynitrate.
• The compound undergoes thermal dissociation, yielding specific peroxy radicals.
• Spectroscopic and computational data provide structural and energetic insights into the dissociation products and the parent molecule.