Experimental and Computational Study of the Kinetics of OH + Pyridine and Its Methyl-and Ethyl-Substituted Derivatives

@inproceedings{YeungExperimentalAC,
  title={Experimental and Computational Study of the Kinetics of OH + Pyridine and Its Methyl-and Ethyl-Substituted Derivatives},
  author={Laurence Y Yeung and Matthew J Elrod}
}
ion mechanism should be significant only for the reaction of OH with the ethylpyridines (only about 20% of the total rate constant). Therefore, we expect that the substituent effects observed in the experimental data should be largely captured by a TST treatment of the addition mechanism only. The absolute B3LYP/6-31G(d,p) TST rate constant values are in remarkable, and probably coincidental, agreement with the experimental rate constants. On the other hand, the MPW1K/ 6-31+G(d,p) TST rate… CONTINUE READING

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