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• W2056237788 endingPage "9605" @default.
• W2056237788 startingPage "9600" @default.
• W2056237788 abstract "The reaction of hydroxy peroxy radicals (RO(2)) with NO represents one of the most crucial tropospheric processes, leading to terrestrial ozone formation or NO(x)() removal and chain termination. We investigate the formation of hydroxy peroxy nitrites (ROONO) and nitrates (RONO(2)) from the OH-isoprene reactions using DFT and ab initio theories and variational RRKM/master equation (vRRKM/ME) formalism. The binding energies of ROONO from NO addition to RO(2) are determined to be in the range of 20-22 kcal mol(-)(1), and the bond dissociation energies of ROONO to form an alkoxy radical (RO) and NO(2) range from 6 to 9 kcal mol(-)(1). Isomerization of ROONO to RONO(2) is exothermic by 22-28 kcal mol(-)(1). The entrance and exit channels of the RO(2)-NO reaction are found to be barrierless, and the rate constants to form ROONO are calculated to be 3 x 10(-)(12) to 2 x 10(-)(11) cm(3) molecule(-)(1) s(-)(1) using the canonical variational transition state theory. The vRRKM/ME analysis reveals negligible stabilization of excited ROONO and provides an assessment of ROONO isomerization to RONO(2)." @default.
• W2056237788 created "2016-06-24" @default.
• W2056237788 creator A5000217772 @default.
• W2056237788 creator A5056986198 @default.
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• W2056237788 date "2002-07-19" @default.
• W2056237788 modified "2023-09-27" @default.
• W2056237788 title "Hydroxy Peroxy Nitrites and Nitrates from OH Initiated Reactions of Isoprene" @default.
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• W2056237788 doi "https://doi.org/10.1021/ja0255195" @default.
• W2056237788 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/12167055" @default.
• W2056237788 hasPublicationYear "2002" @default.
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