Structure–activity relations (SARs) for gas-phase reactions of NO3, OH and O3 with alkenes: an update

Pfrang, C., King, M.D., Canosa-Mas, C.E. and Wayne, R.P. (2006) Structure–activity relations (SARs) for gas-phase reactions of NO3, OH and O3 with alkenes: an update. Atmospheric Environment, 40 (6). pp. 1180-1186. ISSN 1352-2310 doi: 10.1016/j.atmosenv.2005.09.080

Abstract/Summary

We present updated structure-activity relations (SARs) for the prediction of rate coefficients for gas-phase reactions with alkenes of the major atmospheric oxidants NO3, OH and O-3. Such SARs provide one way of incorporating essential information about reactivity into atmospheric models. Rate coefficients obtained from correlations relating the logarithms of the rate coefficients to the energies of the highest occupied molecular orbitals (HOMOs) of the alkenes were used to refine the SARs. SARs have an advantage for the user over the direct application of the correlations in that knowledge of the structure of the alkene of interest is sufficient to estimate rate coefficients, and no quantum-mechanical calculations need to be performed. A comparison of the values predicted by the SARs with experimental data where they exist allowed us to assess the reliability of our method.