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• W2079516115 startingPage "1250101" @default.
• W2079516115 abstract "The mechanism of the reaction CF 3 CHFO 2 + NO was investigated using ab initio and density functional theory (DFT). The optimized geometries for all stationary points on the reaction energy surface were calculated using MP2 and B3LYP methods with the aug-cc-pVDZ basis set. Single-point energy calculations were performed using the coupled cluster method with single, double and perturbative triple configurations, CCSD(T). The most important energy minima on the potential energy surface (PES) were found corresponding to two conformers of the peroxynitrite association adducts, cis- CF 3 CHFOONO and trans- CF 3 CHFOONO , and the nitrate, CF 3 CHFONO 2 . The radical pairs ( CF 3 CHFO + NO 2 ) and the nitrate are formed through the breaking of the peroxy bond of trans- CF 3 CHFOONO and the rearrangement of cis- CF 3 CHFOONO , respectively. The nitrate can be decomposed to carbonylated species ( CF 3 CHO or CF 3 CFO ), nitryl fluoride (NO 2 F), nitrous acid (HONO), and radical pairs ( CF 3 CHFO + NO 2 ), which are of potential atmospheric importance." @default.
• W2079516115 created "2016-06-24" @default.
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• W2079516115 creator A5020685011 @default.
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• W2079516115 date "2013-02-01" @default.
• W2079516115 modified "2023-10-05" @default.
• W2079516115 title "THEORETICAL STUDY OF MECHANISM FOR THE ATMOSPHERIC REACTION CF3CHFO2 + NO" @default.
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• W2079516115 doi "https://doi.org/10.1142/s0219633612501015" @default.
• W2079516115 hasPublicationYear "2013" @default.
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