Abstract
The mechanism and kinetic properties of OH-initiated gas-phase reaction of 2;4-dibrominated diphenyl ether (BDE-7) were studied at the MPWB1K/6-311+G(3df;2p)//MPWB1K/6-31+G(d;p) level of theory. Two types of reactions;hydroxyl addition and hydrogen abstraction;were investigated. The calculation results indicate that addition reactions;except for the bromo-substituted one;have lower barriers than hydrogen abstraction reactions. Moreover;hydroxyl radicals are likely to react with phenyl ring without bromine atoms. Rate constants were deduced over 200–1000K using canonical variational transition state theory with small curvature tunneling contribution. At 298K the calculated rate constant for the title reaction is 3.76×10−12cm−3molecule−1s−1.
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