Predicting gas phase organic molecule reaction rates using linear free-energy correlations. I. O(/sup 3/P) and OH addition and abstraction reactions
Linear free-energy (LFE) correlations for gas phase O(/sup 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 corelations 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(/sup 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.
- Research Organization:
- Brookhaven National Lab., Upton, NY
- OSTI ID:
- 6761995
- Journal Information:
- Int. J. Chem. Kinet.; (United States), Vol. 11
- Country of Publication:
- United States
- Language:
- English
Similar Records
Kinetics of hydrogen abstraction O({sup 3}P) + alkane {yields} OH + alkyl reaction class: An application of the reaction class transition state theory
Rate constants for the thermal decomposition of ethanol and its bimolecular reactions with OH and D : reflected shock tube and theoretical studies.
Related Subjects
02 PETROLEUM
03 NATURAL GAS
04 OIL SHALES AND TAR SANDS
HYDROXYL RADICALS
CHEMICAL REACTIONS
ORGANIC COMPOUNDS
OXYGEN
EXCITED STATES
EXPERIMENTAL DATA
GASES
DATA
ELEMENTS
ENERGY LEVELS
FLUIDS
INFORMATION
NONMETALS
NUMERICAL DATA
RADICALS
010900* - Coal
Lignite
& Peat- Environmental Aspects
020900 - Petroleum- Environmental Aspects
030800 - Natural Gas- Environmental Aspects
041000 - Oil Shales & Tar Sands- Environmental Aspects