Unimolecular decomposition of nitrooxyalkyl radicals from NO3isoprene reaction
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The investigation of unimolecular decomposition of the nitrooxyalkyl radicals arising from the NO3-isoprene reaction was done. The structures and energies of the transition states of decomposition of the nitrooxylalkyl radicals were determined using density functional theory and ab initio molecular orbital calculations. Transition state theory and master equation formalism was used for calculating rate constants of decomposition.
The Journal of Chemical Physics
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