Theoretical investigation of reactions between ammonia and precursors from the ozonolysis of ethene

Abstract

The reaction mechanisms between ammonia and two secondary organic aerosol (SOA) precursors from ozonolysis of alkenes – namely the secondary ozonide (SOZ) and hydroxyl substituted ester (HSE) have been investigated using quantum mechanics calculations. For the reaction between ammonia and SOZ, three reaction channels were found (i) an aldehyde, a hydrogen peroxide and an imine, (ii) two aldehydes and a hydroxylamine, (iii) a hydroxyalkyl hydroperoxide and an imine. For the reaction involving the HSE the reaction products are an aldehyde, carboxylic acid and ammonia. The B3LYP method with 6-311++G(2d,2p) basis set was employed for the geometry optimisation of the stationary points. Gaussian 2 and Gaussian 3 levels of theory have been used to optimise and refine the energy. From an energetic point of view, it is concluded that the reaction between ammonia and HSE is in favour compared to the one with the SOZ.