کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
4442472 1311153 2008 17 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Gas-phase rate coefficients for reactions of NO3, OH, O3 and O(3P) with unsaturated alcohols and ethers: Correlations and structure–activity relations (SARs)
موضوعات مرتبط
مهندسی و علوم پایه علوم زمین و سیارات علم هواشناسی
پیش نمایش صفحه اول مقاله
Gas-phase rate coefficients for reactions of NO3, OH, O3 and O(3P) with unsaturated alcohols and ethers: Correlations and structure–activity relations (SARs)
چکیده انگلیسی

Experimental difficulties sometimes force modellers to use predicted rate coefficients for reactions of oxygenated volatile organic compounds (oVOCs). We examine here methods for making the predictions for reactions of atmospheric initiators of oxidation, NO3, OH, O3 and O(3P), with unsaturated alcohols and ethers. Logarithmic correlations are found between measured rate coefficients and calculated orbital energies, and these correlations may be used directly to estimate rate coefficients for compounds where measurements have not been performed. To provide a shortcut that obviates the need to calculate orbital energies, structure–activity relations (SARs) are developed. Our SARs are tested for predictive power against compounds for which experimental rate coefficients exist, and their accuracy is discussed. Estimated atmospheric lifetimes for oVOCs are presented. The SARs for alkenols successfully predict key rate coefficients, and thus can be used to enhance the scope of atmospheric models incorporating detailed chemistry. SARs for the ethers have more limited applicability, but can still be useful in improving tropospheric models.

ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Atmospheric Environment - Volume 42, Issue 13, April 2008, Pages 3018–3034
نویسندگان
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