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Gas-phase rate coefficients for the reactions of NO3, OH and O-3 with alpha,beta-unsaturated esters and ketones: structure-activity relations (SARs)

Pfrang, C., King, M.D., Canosa-Mas, C.E., Flugge, M. and Wayne, R.P. (2007) Gas-phase rate coefficients for the reactions of NO3, OH and O-3 with alpha,beta-unsaturated esters and ketones: structure-activity relations (SARs). Atmospheric Environment, 41 (8). pp. 1792-1802. ISSN 1352-2310

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To link to this article DOI: 10.1016/j.atmosenv.2006.11.026

Abstract/Summary

Gas-phase rate coefficients for the atmospherically important reactions of NO3, OH and O-3 are predicted for 55 alpha,beta-unsaturated esters and ketones. The rate coefficients were calculated using a correlation described previously [Pfrang, C., King, M.D., C. E. Canosa-Mas, C.E., Wayne, R.P., 2006. Atmospheric Environment 40, 1170-1179]. These rate coefficients were used to extend structure-activity relations for predicting the rate coefficients for the reactions of NO3, OH or O-3 with alkenes to include alpha,beta-unsaturated esters and ketones. Conjugation of an alkene with an alpha,beta-keto or alpha,beta-ester group will reduce the value of a rate coefficient by a factor of similar to 110, similar to 2.5 and similar to 12 for reaction with NO3, OH or O-3, respectively. The actual identity of the alkyl group, R, in -C(O)R or -C(O)OR has only a small influence. An assessment of the reliability of the SAR is given that demonstrates that it is useful for reactions involving NO3 and OH, but less valuable for those of O-3 or peroxy nitrate esters. (c) 2006 Elsevier Ltd. All rights reserved.

Item Type:Article
Refereed:Yes
Divisions:Faculty of Life Sciences > School of Chemistry, Food and Pharmacy > Department of Chemistry
ID Code:11557
Uncontrolled Keywords:hydroxyl, nitrate, ozone, MP2, correlation, atmospheric, radical , VOLATILE ORGANIC-COMPOUNDS, OZONE CREATION POTENTIALS, PREDICTING RATE CONSTANTS, METHYL VINYL KETONE, SOUTHEASTERN UNITED-STATES, TROPOSPHERIC CHEMISTRY, OXIDATION-PRODUCTS, SOUTHERN-OXIDANTS, 2 K, METHACROLEIN

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