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- W788964151 abstract "It is complex to assign the products obtained from the gas-phase reactions of PAHs with NO3/NO2 and N2O5. For this purpose, theoretical calculations are performed. Results show that 2-nitrofluoranthene and 2-nitropyrene are the dominant products for reactions of fluoranthene and pyrene with NO3/NO2, while 3-nitrofluoranthene and 1-nitropyrene are the major nitration products of N2O5. SN2 reaction mechanisms are elucidated and homolytic mechanisms are calculated for the first time. Rate constants for reactions of fluoranthene and pyrene with N2O5 are deduced for the first time, which are 2.50 × 10−27 and 2.16 × 10−24 cm3 molecule−1 s−1, respectively at 298 K." @default.
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- W788964151 date "2015-08-01" @default.
- W788964151 modified "2023-10-10" @default.
- W788964151 title "Theoretical study on atmospheric reactions of fluoranthene and pyrene with N2O5/NO3/NO2" @default.
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- W788964151 doi "https://doi.org/10.1016/j.cplett.2015.06.056" @default.
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