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Predicting gas phase organic molecule reaction rates using linear free‐energy correlations. I. O( 3 P) and OH addition and abstraction reactions
Author(s) -
Gaffney J. S.,
Levine S. Z.
Publication year - 1979
Publication title -
international journal of chemical kinetics
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.341
H-Index - 68
eISSN - 1097-4601
pISSN - 0538-8066
DOI - 10.1002/kin.550111106
Subject(s) - chemistry , reaction rate constant , bond dissociation energy , dissociation (chemistry) , reaction rate , gas phase , linear regression , thermodynamics , molecule , chemical reaction , linear relationship , activation energy , computational chemistry , kinetics , organic chemistry , physics , statistics , mathematics , quantum mechanics , catalysis , machine learning , computer science
Linear free‐energy (LFE) correlations for gas phase O( 3 P) and OH addition and abstraction reactions with a number of organic compounds have been established using existing room‐temperature rate constants evaluated from the literature. Addition reaction rate constant correlations with ionization potential and abstraction reaction rate constant correlations with bond dissociation energies are examined and compared to the LFE approach. Using multiple regression analysis, empirical linear equations are derived and used to predict rate constants for reactions of O( 3 P) and OH with a number of organic molecules. The use of LFE room‐temperature rate predictions permits chemical modeling efforts to be extended to compounds where experimental determinations of rate coefficients are lacking and also serves as a useful tool in evaluation of experimental rate measurements.