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Hashemi, Seyyed Rasoul; Koopman, Jeffrey; Nyman, Gunnar
International journal of chemical kinetics, June 2024, Letnik: 56, Številka: 6Journal Article
The reactions of pyrazine, pyridazine, and pyrimidine with hydroxyl radicals are theoretically studied. The barrier heights obtained with different electronic structure methods indicate that the reactions can competitively proceed via either ion of a hydrogen atom by an OH radical or OH addition to carbon sites. However, the rate constants computed within the temperature range 200 to 1500 K suggest that tunneling play a role resulting in large branching ratios in favor of hydrogen ion channels at lower temperatures.
