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Estimation of rate coefficients and branching ratios for gas-phase reactions of OH with aromatic organic compounds for use in automated mechanism construction

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Table 1. Neighbouring group factors,described by F(X), for α-H-atom abstraction from substituents in aromatics, and their temperature dependences F(X) = AF(X) exp(−BF(X)/T ).
Figure 1. (a) A log–log correlation ofclasses. The broken lines show theThe broken lines show the factor of 2 range
Table 3. Substituent factors(F F(�) for the addition reactions of OH to aromatic hydrocarbons, and their temperature dependences described by(�) = AF(�) exp(−BF(�)/T )
Table 5. Comparison of estimated branching ratios for OH addition to alkyl-substituted aromatic hydrocarbons at 298 K with those reportedin density functional theory (DFT) studies
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