The Reactions of Nitrite Ion with Ozone in Aqueous Solution – New Experimental Data and Quantum-Chemical Considerations

Abstract

Ozone reacts with nitrite mainly to nitrate and singlet oxygen (¹O₂, 96% yield), but peroxynitrite (2.6%) and ^•OH radicals (∼8%) are also formed. The latter are generated in the course of the reactions towards peroxynitrite and upon its decay. They also result from the reaction of ozone with nitrite by electron transfer (, ∼4%). Ozone adducts (O₂NOOO⁻ en route to nitrate, ONOOO⁻ en route to peroxynitrite) are likely intermediates as evaluated by Density Functional Theory (DFT) calculations (Jaguar program).

Keywords:

• Nitrite
• Peroxynitrite
• Hydroxyl Radical
• Ozone
• Ozone Adducts
• Singlet Dioxygen
• DFT Calculation
• Thermodynamics
• Reaction Mechanism