Gas-phase rate coefficients for the reactions of NO3, OH and O3 with α,β-unsaturated esters and ketones: Structure?activity relations (SARs) |
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| Institution: | 1. The Institute of Chemical Physics, School of Chemistry and Chemical Engineering, Beijing Institute of Technology, Beijing 100081, China;2. State Key Laboratory for Structural Chemistry of Unstable and Stable Species, Institute of Chemistry, Chinese Academy of Sciences, Beijing 100190, China;3. State Key Laboratory for Structural Chemistry of Unstable and Stable Species, Peking University, Beijing 100871, China;4. University of Chinese Academy of Sciences, Beijing 100049, China;5. CAS Research/Education Center for Excellence in Molecular Sciences, Beijing 100190, China |
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| Abstract: | Gas-phase rate coefficients for the atmospherically important reactions of NO3, OH and O3 are predicted for 55 α,β-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 O3 with alkenes to include α,β-unsaturated esters and ketones. Conjugation of an alkene with an α,β-keto or α,β-ester group will reduce the value of a rate coefficient by a factor of ～110, ～2.5 and ～12 for reaction with NO3, OH or O3, 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 O3 or peroxy nitrate esters. |
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